N-[(2R,3R)-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 549791
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)cccc2
• InChI: InChI=1S/C26H34N4O3S/c1-3-14-33-22-21(29-23(31)17-8-9-17)18-6-4-5-7-19(18)26(22)10-12-30(13-11-26)24(32)20-15-16(2)27-25(34)28-20/h3-7,16-17,20-22H,1,8-15H2,2H3,(H,29,31)(H2,27,28,34)/t16-,20+,21-,22+/m1/s1
• InChIKey: BYGNNRCIWPSUAZ-ZJMJOCHXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-((2R*,3R*)-2-(allyloxy)-1'-{[(4S*,6R*)-6-methyl-2-thioxohexahydro-4-pyrimidinyl]carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.196043
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9460087
• LogD (pH = 7.4): 1.9460081
• Log P: 1.9460087
• 摩尔折射率: 135.3247 cm^3
• 极化性: 52.81524 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.59
• LOG S: -5.53
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6