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

• ChemBase编号: 672415
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(C(=O)c2c(nc(cc2)OC)OC)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: COc1ccc(c(n1)OC)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O5/c1-24-16-4-3-15(17(19-16)25-2)18(23)21-10-13(14(11-21)12-22)9-20-5-7-26-8-6-20/h3-4,13-14,22H,5-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NDQIWXHJECVGEM-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8308327
• LogD (pH = 7.4): -0.40948448
• Log P: -0.23711623
• 摩尔折射率: 97.2716 cm^3
• 极化性: 37.175873 Å^3
• 极化表面积: 84.36 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: 7
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.07
• 极化表面积: 84.36 Å^2
• 可自由旋转的化学键: 6