2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 680060
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(c2c(C(=O)NC)cccn2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)c1ncccc1C(=O)NC
• InChI: InChI=1S/C17H26N4O2/c1-18-17(23)15-5-4-6-19-16(15)21-10-13(14(11-21)12-22)9-20-7-2-3-8-20/h4-6,13-14,22H,2-3,7-12H2,1H3,(H,18,23)/t13-,14-/m1/s1
• InChIKey: MHOVEPMMPZQZKA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3R*,4R*)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.089468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4579415
• LogD (pH = 7.4): -2.015903
• Log P: -0.007565521
• 摩尔折射率: 92.0301 cm^3
• 极化性: 34.35818 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.47
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5