2-cyclopropyl-N-[(4-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 781105
• 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)NCc1ccc(cc1)C)CC2)C1CC1
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H29N3O2/c1-16-2-4-17(5-3-16)14-22-20(26)23-12-10-21(11-13-23)9-8-19(25)24(15-21)18-6-7-18/h2-5,18H,6-15H2,1H3,(H,22,26)
• InChIKey: CBWJFQPVKSDBHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(4-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(4-methylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-cyclopropyl-N-(4-methylbenzyl)-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8951964
• LogD (pH = 7.4): 1.8951967
• Log P: 1.8951967
• 摩尔折射率: 101.8598 cm^3
• 极化性: 39.23846 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: 2.28
• LOG S: -3.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3