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

• ChemBase编号: 775497
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H29N3O4/c1-13-7-21(8-14(2)26-13)9-16-10-22(11-17(16)12-23)19(24)15-4-5-20-18(6-15)25-3/h4-6,13-14,16-17,23H,7-12H2,1-3H3/t13-,14+,16-,17-/m1/s1
• InChIKey: IPYFLUYYOPXLHU-YALNPMBYSA-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-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methoxypyridine-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methoxyisonicotinoyl)pyrrolidin-3-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: -0.03
• LOG S: -3.13
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 99.3325 cm^3
• 极化性: 38.294346 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0494409
• LogD (pH = 7.4): -0.33621526
• Log P: 0.15924755