N-[(2R,3R)-2-ethoxy-1'-[(4S,6R)-6-methyl-2-sulfanylidene-1,3-diazinane-4-carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase编号: 364432
• 分子式: C26H32N4O4S
• 平均质量: 496.62168
• 单一同位素质量: 496.21442652
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(C(=O)[C@H]1NC(=S)N[C@@H](C1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1)cccc2
• InChI: InChI=1S/C26H32N4O4S/c1-3-33-22-21(29-23(31)20-9-6-14-34-20)17-7-4-5-8-18(17)26(22)10-12-30(13-11-26)24(32)19-15-16(2)27-25(35)28-19/h4-9,14,16,19,21-22H,3,10-13,15H2,1-2H3,(H,29,31)(H2,27,28,35)/t16-,19+,21-,22+/m1/s1
• InChIKey: VUPZOBHRRWWTGH-SAIGTISXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.22024
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7061917
• LogD (pH = 7.4): 1.7061859
• Log P: 1.7061918
• 摩尔折射率: 136.5728 cm^3
• 极化性: 52.68228 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.83
• LOG S: -6.23
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 3