[(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 793307
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-18-8-7-17(19(21-18)27-2)20(25)23-12-15(16(13-23)14-24)11-22-9-5-3-4-6-10-22/h7-8,15-16,24H,3-6,9-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GWFYDWMNEIWRCY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(2,6-dimethoxypyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-(azepan-1-ylmethyl)-1-[(2,6-dimethoxypyridin-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1515532
• LogD (pH = 7.4): -1.0323288
• Log P: 1.276319
• 摩尔折射率: 104.9401 cm^3
• 极化性: 40.120632 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.75
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6