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

• ChemBase编号: 461901
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)NC1CCCC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)NC1CCCC1
• InChI: InChI=1S/C20H34N4O2/c1-22-12-13-24(19(26)21-17-4-2-3-5-17)15-20(22)9-8-18(25)23(11-10-20)14-16-6-7-16/h16-17H,2-15H2,1H3,(H,21,26)
• InChIKey: ZPIYWSQWYMWPPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.258784
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3957982
• LogD (pH = 7.4): 0.3153669
• Log P: 0.8056304
• 摩尔折射率: 101.8488 cm^3
• 极化性: 39.7376 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: 2.44
• LOG S: -3.93
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 3