9-(cyclopropylmethyl)-1-methyl-10-oxo-N-phenyl-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 592169
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)Nc1ccccc1
• InChI: InChI=1S/C21H30N4O2/c1-23-13-14-25(20(27)22-18-5-3-2-4-6-18)16-21(23)10-9-19(26)24(12-11-21)15-17-7-8-17/h2-6,17H,7-16H2,1H3,(H,22,27)
• InChIKey: XRBPCRRGQLJELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7243692
• LogD (pH = 7.4): 0.9843411
• Log P: 1.468497
• 摩尔折射率: 106.994 cm^3
• 极化性: 40.8336 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: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.65
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3