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

• ChemBase编号: 328913
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc(Cl)ccc1)CC2)Cc1ccncc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H24ClN3O2/c23-19-3-1-2-18(14-19)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-17-5-10-24-11-6-17/h1-3,5-6,10-11,14H,4,7-9,12-13,15-16H2
• InChIKey: SUWUQXNYSDQRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chlorobenzoyl)-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): 2.157023
• LogD (pH = 7.4): 2.2650073
• Log P: 2.2666268
• 摩尔折射率: 109.3524 cm^3
• 极化性: 41.89451 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: 1.59
• LOG S: -2.16
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3