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

• ChemBase编号: 479354
• 分子式: C20H21ClN2O2S
• 平均质量: 388.91094
• 单一同位素质量: 388.1012266
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cscc1)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)C(=O)c1cscc1
• InChI: InChI=1S/C20H21ClN2O2S/c21-17-3-1-15(2-4-17)12-23-14-20(11-18(23)24)6-8-22(9-7-20)19(25)16-5-10-26-13-16/h1-5,10,13H,6-9,11-12,14H2
• InChIKey: NAPQUNPGKJAGNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.8201723
• LogD (pH = 7.4): 2.8201725
• Log P: 2.8201725
• 摩尔折射率: 104.0141 cm^3
• 极化性: 39.636803 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.77
• LOG S: -4.4
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2