[(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 793423
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-15-7-12(5-6-17-15)16(21)19-9-13(8-18(2)3)14(10-19)11-20/h5-7,13-14,20H,4,8-11H2,1-3H3/t13-,14-/m1/s1
• InChIKey: XKZIXTLRLRCDKN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(2-ethylisonicotinoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3638222
• LogD (pH = 7.4): -1.871115
• Log P: -0.060282294
• 摩尔折射率: 83.8621 cm^3
• 极化性: 32.019886 Å^3
• 极化表面积: 56.67 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: 1
• Log P: -0.88
• LOG S: -1.88
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5