N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 821991
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nc2c1nccc2)CNC(=O)C1NCC2(C1)CCNCC2)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)C2NCC3(C2)CCNCC3)nc2c1nccc2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)5-11-27-18(26-16-4-3-8-23-19(16)27)13-24-20(28)17-12-21(14-25-17)6-9-22-10-7-21/h3-4,8,15,17,22,25H,5-7,9-14H2,1-2H3,(H,24,28)
• InChIKey: OHBVFPDVZXPIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.443371
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.4499445
• LogD (pH = 7.4): -4.159823
• Log P: 0.990903
• 摩尔折射率: 108.8478 cm^3
• 极化性: 43.437183 Å^3
• 极化表面积: 83.87 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: 5
• 质子供体: 3
• Log P: 1.29
• LOG S: -3.1
• 极化表面积: 83.87 Å^2
• 可自由旋转的化学键: 6