9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 668866
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cnc(N(C)C)cc1)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C23H31N5O/c1-26(2)21-4-3-20(15-25-21)16-27-13-9-23(10-14-27)8-5-22(29)28(18-23)17-19-6-11-24-12-7-19/h3-4,6-7,11-12,15H,5,8-10,13-14,16-18H2,1-2H3
• InChIKey: RRFRWLICNCOTGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2357033
• LogD (pH = 7.4): 0.6385464
• Log P: 1.7908156
• 摩尔折射率: 116.8037 cm^3
• 极化性: 44.477196 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 1.3
• LOG S: -1.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5