[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 333231
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)c2cc(ncc2)CC)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H31N3O3/c1-4-19-7-16(5-6-21-19)20(25)23-11-17(18(12-23)13-24)10-22-8-14(2)26-15(3)9-22/h5-7,14-15,17-18,24H,4,8-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: FMQRYNVGBWGPNG-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethylpyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-ethylisonicotinoyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6748635
• LogD (pH = 7.4): 0.050755616
• Log P: 0.5543673
• 摩尔折射率: 101.7742 cm^3
• 极化性: 39.355587 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: -0.29
• LOG S: -2.9
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5