N-[(2R,3R)-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 363951
• 分子式: C25H30N4O3S2
• 平均质量: 498.6607
• 单一同位素质量: 498.17593284
• SMILES: C12(c3c([C@@H](NC(=O)C4CC4)[C@@H]1OCC=C)cccc3)CCN(C(=O)CSc1sc(nn1)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)CSc1nnc(s1)C)cccc2
• InChI: InChI=1S/C25H30N4O3S2/c1-3-14-32-22-21(26-23(31)17-8-9-17)18-6-4-5-7-19(18)25(22)10-12-29(13-11-25)20(30)15-33-24-28-27-16(2)34-24/h3-7,17,21-22H,1,8-15H2,2H3,(H,26,31)/t21-,22+/m1/s1
• InChIKey: CHSIEPWTNZBDCN-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-1'-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-((2R*,3R*)-2-(allyloxy)-1'-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.049715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3281424
• LogD (pH = 7.4): 2.3281438
• Log P: 2.3281446
• 摩尔折射率: 135.547 cm^3
• 极化性: 51.849823 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -5.96
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8