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

• ChemBase编号: 444142
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1c(c(Cl)ccc1)C)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-14-16(21)3-2-4-17(14)22-19(26)23-11-9-20(10-12-23)8-7-18(25)24(13-20)15-5-6-15/h2-4,15H,5-13H2,1H3,(H,22,26)
• InChIKey: ABMHDZXMRPZAGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3074875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7923365
• LogD (pH = 7.4): 2.7923362
• Log P: 2.7923367
• 摩尔折射率: 103.6104 cm^3
• 极化性: 39.275486 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: 2.96
• LOG S: -4.47
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2