2-[(4-chlorophenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 845279
• 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(Cc1c(ncs1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1scnc1C
• InChI: InChI=1S/C20H24ClN3OS/c1-15-18(26-14-22-15)12-23-8-6-20(7-9-23)10-19(25)24(13-20)11-16-2-4-17(21)5-3-16/h2-5,14H,6-13H2,1H3
• InChIKey: YGRUVGJNPAOESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-[(4-methyl-1,3-thiazol-5-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): -0.25579616
• LogD (pH = 7.4): 1.498154
• Log P: 2.6057374
• 摩尔折射率: 106.1632 cm^3
• 极化性: 41.01689 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: 2.65
• LOG S: -4.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4