N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 782927
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C18H26N2O2/c21-14-16(15-8-2-1-3-9-15)19-17(22)18(10-4-5-11-18)20-12-6-7-13-20/h1-3,8-9,16,21H,4-7,10-14H2,(H,19,22)/t16-/m0/s1
• InChIKey: ZMFAWTOFFGAFFM-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[(1R)-2-hydroxy-1-phenylethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[(1R)-2-hydroxy-1-phenylethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.285516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8328527
• LogD (pH = 7.4): 0.8824159
• Log P: 2.167671
• 摩尔折射率: 87.3607 cm^3
• 极化性: 34.320427 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5