6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide

• ChemBase编号: 450851
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(c2ncc(C(=O)N(CC)C)cc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)c1ccc(cn1)C(=O)N(CC)C
• InChI: InChI=1S/C21H34N4O2/c1-3-23(2)21(27)17-8-9-20(22-12-17)25-14-18(19(15-25)16-26)13-24-10-6-4-5-7-11-24/h8-9,12,18-19,26H,3-7,10-11,13-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: PDKXBRSPZCPMBF-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• IUPAC传统名: 6-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N-ethyl-N-methylpyridine-3-carboxamide
• 别名: 6-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-N-ethyl-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 15.417405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0307593
• LogD (pH = 7.4): -0.9297114
• Log P: 1.4620558
• 摩尔折射率: 110.8774 cm^3
• 极化性: 41.713966 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6