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

• ChemBase编号: 708861
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)C)CC1)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)N1CCC2(CC1)CCC(=O)N(C2)C)C
• InChI: InChI=1S/C20H29N3O3/c1-15(16-4-6-17(26-3)7-5-16)21-19(25)23-12-10-20(11-13-23)9-8-18(24)22(2)14-20/h4-7,15H,8-14H2,1-3H3,(H,21,25)/t15-/m1/s1
• InChIKey: XRPMDFOGQMIIOH-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.030347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1751144
• LogD (pH = 7.4): 1.1751145
• Log P: 1.1751145
• 摩尔折射率: 100.4894 cm^3
• 极化性: 38.885803 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.28
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3