2-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 477481
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1cc(ccc1)C)CC2)CC1CC1
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H29N3O2/c1-16-3-2-4-18(13-16)22-20(26)23-11-9-21(10-12-23)8-7-19(25)24(15-21)14-17-5-6-17/h2-4,13,17H,5-12,14-15H2,1H3,(H,22,26)
• InChIKey: VNKJUBZUCWFAGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 13.430212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5033042
• LogD (pH = 7.4): 2.5033045
• Log P: 2.5033047
• 摩尔折射率: 103.5364 cm^3
• 极化性: 39.229 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3