7-(cyclobutylmethyl)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 504199
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1ccc(nc1)N(C)C)CC1CCC1
• InChI: InChI=1S/C21H32N4O/c1-23(2)19-8-7-18(13-22-19)14-24-12-10-21(16-24)9-4-11-25(20(21)26)15-17-5-3-6-17/h7-8,13,17H,3-6,9-12,14-16H2,1-2H3
• InChIKey: UAFYWPBWVSWGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-{[6-(dimethylamino)pyridin-3-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71576595
• LogD (pH = 7.4): 0.82242954
• Log P: 2.5765266
• 摩尔折射率: 106.3418 cm^3
• 极化性: 40.57976 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.96
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5