N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 564233
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)N[C@H](c1ccc(cc1)Cl)C
• Canonical SMILES: Clc1ccc(cc1)[C@@H](NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C19H26ClN3O2/c1-14(15-3-5-16(20)6-4-15)21-18(25)23-11-9-19(10-12-23)8-7-17(24)22(2)13-19/h3-6,14H,7-13H2,1-2H3,(H,21,25)/t14-/m0/s1
• InChIKey: OMRWQVBSKMOURA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-methyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.449027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9368303
• LogD (pH = 7.4): 1.9368304
• Log P: 1.9368305
• 摩尔折射率: 98.831 cm^3
• 极化性: 38.241856 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2