N-(3-cyanophenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 724595
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)C)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-22-9-8-19(7-6-17(22)25)14-24(11-10-23(19)2)18(26)21-16-5-3-4-15(12-16)13-20/h3-5,12H,6-11,14H2,1-2H3,(H,21,26)
• InChIKey: HCKFGHAKQZSTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: N-(3-cyanophenyl)-1,9-dimethyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.042402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.708427
• LogD (pH = 7.4): 0.01638793
• Log P: 0.5440159
• 摩尔折射率: 100.7736 cm^3
• 极化性: 37.878086 Å^3
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.13
• 极化表面积: 79.68 Å^2
• 可自由旋转的化学键: 1