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

• ChemBase编号: 606766
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Nc1ccc(N(C)C)cc1)CC2)C1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)C1CC1)Nc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H30N4O2/c1-23(2)17-5-3-16(4-6-17)22-20(27)24-13-11-21(12-14-24)10-9-19(26)25(15-21)18-7-8-18/h3-6,18H,7-15H2,1-2H3,(H,22,27)
• InChIKey: ACKQBMDKLGCQAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7404935
• LogD (pH = 7.4): 1.7823539
• Log P: 1.7829145
• 摩尔折射率: 108.193 cm^3
• 极化性: 40.44791 Å^3
• 极化表面积: 55.89 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: 1.61
• LOG S: -3.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3