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

• ChemBase编号: 834063
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)c2c([nH]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)c1cc[nH]c1C
• InChI: InChI=1S/C18H29N3O3/c1-12-6-20(7-13(2)24-12)8-15-9-21(10-16(15)11-22)18(23)17-4-5-19-14(17)3/h4-5,12-13,15-16,19,22H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: MGNXMUSEJOYHQF-OCVGTWLNSA-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-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(2-methyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.874497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0194285
• LogD (pH = 7.4): -0.2980467
• Log P: 0.21957915
• 摩尔折射率: 94.6212 cm^3
• 极化性: 36.13009 Å^3
• 极化表面积: 68.8 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: 4
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.08
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 4