1-cyclohexanecarbonyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-2-carboxamide

• ChemBase编号: 554323
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)N[C@@H]2CC[C@H](CC2)O)CCC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C18H30N2O3/c21-15-10-8-14(9-11-15)19-17(22)16-7-4-12-20(16)18(23)13-5-2-1-3-6-13/h13-16,21H,1-12H2,(H,19,22)/t14-,15-,16?
• InChIKey: OCYJHIANSRWFHU-MRJYIUEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[(1r,4r)-4-hydroxycyclohexyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-(trans-4-hydroxycyclohexyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.0675745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4555879
• LogD (pH = 7.4): 1.4555886
• Log P: 1.4555886
• 摩尔折射率: 88.235 cm^3
• 极化性: 34.749237 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.01
• LOG S: -2.42
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3