2-[(4-chlorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 837031
• 分子式: C20H24ClN3OS
• 平均质量: 389.94206
• 单一同位素质量: 389.13286108
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(sc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C20H24ClN3OS/c1-15-22-18(13-26-15)12-23-8-6-20(7-9-23)10-19(25)24(14-20)11-16-2-4-17(21)5-3-16/h2-5,13H,6-12,14H2,1H3
• InChIKey: QCJHLLDUXVGZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7034283
• LogD (pH = 7.4): 2.271517
• Log P: 2.5464644
• 摩尔折射率: 105.7061 cm^3
• 极化性: 41.01748 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: 2.85
• LOG S: -4.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4