[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 828519
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1C[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(n(c1C)CC)C
• InChI: InChI=1S/C21H35N3O3/c1-6-24-14(2)7-20(17(24)5)21(26)23-11-18(19(12-23)13-25)10-22-8-15(3)27-16(4)9-22/h7,15-16,18-19,25H,6,8-13H2,1-5H3/t15-,16+,18-,19-/m1/s1
• InChIKey: QYGKZBNEWFZRBO-UKBAYJJMSA-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-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2404078
• LogD (pH = 7.4): 0.4812399
• Log P: 0.9996245
• 摩尔折射率: 109.4162 cm^3
• 极化性: 41.487328 Å^3
• 极化表面积: 57.94 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.32
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5