9-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 435207
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(cc(c1)C)C)CC2)Cc1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C24H29N3O2/c1-18-13-19(2)15-21(14-18)23(29)26-11-7-24(8-12-26)6-3-22(28)27(17-24)16-20-4-9-25-10-5-20/h4-5,9-10,13-15H,3,6-8,11-12,16-17H2,1-2H3
• InChIKey: OTXVLQRDEDWDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,5-dimethylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5798209
• LogD (pH = 7.4): 2.6878054
• Log P: 2.689425
• 摩尔折射率: 114.63 cm^3
• 极化性: 43.54641 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3