1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 344114
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)Cc2cnccc2)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)Cc1cccnc1
• InChI: InChI=1S/C19H29N3O3/c1-14-8-21(9-15(2)25-14)10-17-11-22(12-18(17)13-23)19(24)6-16-4-3-5-20-7-16/h3-5,7,14-15,17-18,23H,6,8-13H2,1-2H3/t14-,15+,17-,18-/m1/s1
• InChIKey: CWBBGEXRHLOMAQ-CYGHRXIMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(3-pyridinylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6315463
• LogD (pH = 7.4): -0.82666856
• Log P: -0.29737332
• 摩尔折射率: 96.6072 cm^3
• 极化性: 37.804253 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: -0.5
• LOG S: -1.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5