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

• ChemBase编号: 480191
• 分子式: C22H25ClFN3O
• 平均质量: 401.9048032
• 单一同位素质量: 401.16701834
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1)F)Cl)CC2)Cc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccncc1)CCN(CC2)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C22H25ClFN3O/c23-19-13-18(1-2-20(19)24)14-26-11-7-22(8-12-26)6-3-21(28)27(16-22)15-17-4-9-25-10-5-17/h1-2,4-5,9-10,13H,3,6-8,11-12,14-16H2
• InChIKey: XGOVXEDOQAIWAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(3-chloro-4-fluorophenyl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-4-fluorobenzyl)-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): 0.77777547
• LogD (pH = 7.4): 2.5862665
• Log P: 3.0527332
• 摩尔折射率: 109.2397 cm^3
• 极化性: 42.107414 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4