N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide

• ChemBase编号: 573501
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1(c2ccccc2)CCCCC1)NCC1(CCNC1)O
• Canonical SMILES: O=C(C1(CCCCC1)c1ccccc1)NCC1(O)CNCC1
• InChI: InChI=1S/C18H26N2O2/c21-16(20-14-17(22)11-12-19-13-17)18(9-5-2-6-10-18)15-7-3-1-4-8-15/h1,3-4,7-8,19,22H,2,5-6,9-14H2,(H,20,21)
• InChIKey: ZEFDJKNOHSJAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-phenylcyclohexane-1-carboxamide
• 别名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-1-phenylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.99649
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.4191585
• LogD (pH = 7.4): -1.0122122
• Log P: 1.8141733
• 摩尔折射率: 86.6337 cm^3
• 极化性: 34.321213 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4