(2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 718722
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(N2CCCCCCC2)c(CNC(=O)[C@H]2NC[C@@H](C2)O)cccn1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)NCc1cccnc1N1CCCCCCC1
• InChI: InChI=1S/C18H28N4O2/c23-15-11-16(20-13-15)18(24)21-12-14-7-6-8-19-17(14)22-9-4-2-1-3-5-10-22/h6-8,15-16,20,23H,1-5,9-13H2,(H,21,24)/t15-,16+/m1/s1
• InChIKey: ZMYNBLOXZTVFFU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[(2-azocan-1-ylpyridin-3-yl)methyl]-4-hydroxy-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.690262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6661344
• LogD (pH = 7.4): -0.6147699
• Log P: 1.1207
• 摩尔折射率: 94.6429 cm^3
• 极化性: 36.405838 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: 0.22
• LOG S: -3.12
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 4