2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 508357
• 分子式: C24H29N5O
• 平均质量: 403.51996
• 单一同位素质量: 403.23721057
• SMILES: c1(nc(ccc1C#N)C(C)C)N1CCC2(CN(C(=O)CC2)Cc2ccncc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C(C)C
• InChI: InChI=1S/C24H29N5O/c1-18(2)21-4-3-20(15-25)23(27-21)28-13-9-24(10-14-28)8-5-22(30)29(17-24)16-19-6-11-26-12-7-19/h3-4,6-7,11-12,18H,5,8-10,13-14,16-17H2,1-2H3
• InChIKey: AFBMHJINLHSLII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]-6-(propan-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-isopropyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]pyridine-3-carbonitrile
• 别名: 6-isopropyl-2-[3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undec-9-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9685867
• LogD (pH = 7.4): 3.0787597
• Log P: 3.0804074
• 摩尔折射率: 117.7755 cm^3
• 极化性: 44.707577 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.34
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4