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

• ChemBase编号: 781432
• 分子式: C20H24ClN3OS
• 平均质量: 389.94206
• 单一同位素质量: 389.13286108
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1sc(cc1)Cl)CC2)Cc1ccncc1
• Canonical SMILES: Clc1ccc(s1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C20H24ClN3OS/c21-18-2-1-17(26-18)14-23-11-7-20(8-12-23)6-3-19(25)24(15-20)13-16-4-9-22-10-5-16/h1-2,4-5,9-10H,3,6-8,11-15H2
• InChIKey: GTQCXQMLECVGED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-chlorothiophen-2-yl)methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-chloro-2-thienyl)methyl]-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): 0.3846902
• LogD (pH = 7.4): 2.2597387
• Log P: 2.9889085
• 摩尔折射率: 105.0731 cm^3
• 极化性: 41.135307 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: 2.43
• LOG S: -2.82
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4