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

• ChemBase编号: 717931
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)c2cnc(cc2)C)C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H29N3O3/c1-13-4-5-16(6-20-13)19(24)22-10-17(18(11-22)12-23)9-21-7-14(2)25-15(3)8-21/h4-6,14-15,17-18,23H,7-12H2,1-3H3/t14-,15+,17-,18-/m1/s1
• InChIKey: OZFDITDPFUMCKH-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-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(6-methylpyridine-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(6-methylpyridin-3-yl)carbonyl]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): -2.388164
• LogD (pH = 7.4): -0.6473987
• Log P: -0.14616854
• 摩尔折射率: 97.1473 cm^3
• 极化性: 37.518272 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.43
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4