2-[(4-chlorophenyl)methyl]-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 689971
• 分子式: C20H23ClN2OS
• 平均质量: 374.92742
• 单一同位素质量: 374.12196205
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1sccc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)Cc1cccs1
• InChI: InChI=1S/C20H23ClN2OS/c21-17-5-3-16(4-6-17)13-23-15-20(12-19(23)24)7-9-22(10-8-20)14-18-2-1-11-25-18/h1-6,11H,7-10,12-15H2
• InChIKey: XFQHIGREJXZTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45079935
• LogD (pH = 7.4): 2.089672
• Log P: 3.5960164
• 摩尔折射率: 103.4691 cm^3
• 极化性: 40.124874 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.05
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4