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

• ChemBase编号: 497469
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C18H27N3O3/c1-13-7-20(8-14(2)24-13)9-15-10-21(11-16(15)12-22)18(23)17-5-3-4-6-19-17/h3-6,13-16,22H,7-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
• InChIKey: XOGUGYGQZBXYBQ-QKPAOTATSA-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-(pyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-(2-pyridinylcarbonyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0760112
• LogD (pH = 7.4): -0.3697884
• Log P: 0.108311616
• 摩尔折射率: 92.1838 cm^3
• 极化性: 35.760765 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: -0.9
• LOG S: -2.17
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4