N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 816450
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)N[C@@H](C1CCCCC1)C
• Canonical SMILES: C[C@H](C1CCCCC1)NC(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C17H30N4O2/c1-13(14-5-3-2-4-6-14)20-16(23)21-11-7-17(8-12-21)15(22)18-9-10-19-17/h13-14,19H,2-12H2,1H3,(H,18,22)(H,20,23)/t13-/m1/s1
• InChIKey: WWNKPQNHGBPBAV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: N-[(1R)-1-cyclohexylethyl]-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 14.043586
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2587048
• LogD (pH = 7.4): 0.22262304
• Log P: 0.43314978
• 摩尔折射率: 89.0272 cm^3
• 极化性: 34.946804 Å^3
• 极化表面积: 73.47 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: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.77
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 2