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

• ChemBase编号: 569731
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2c(nccc2)OC)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C17H25N3O3/c1-23-16-15(5-4-6-18-16)17(22)20-10-13(14(11-20)12-21)9-19-7-2-3-8-19/h4-6,13-14,21H,2-3,7-12H2,1H3/t13-,14-/m1/s1
• InChIKey: CZOKBYLVUWGFPJ-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3965828
• LogD (pH = 7.4): -2.0122292
• Log P: -0.04960458
• 摩尔折射率: 88.9614 cm^3
• 极化性: 33.909336 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.74
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5