[(3R,4R)-1-(3-chloro-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 791284
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: c1([nH]c2c(c1Cl)cccc2)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1[nH]c2c(c1Cl)cccc2)C
• InChI: InChI=1S/C19H26ClN3O3/c1-22(7-8-26-2)9-13-10-23(11-14(13)12-24)19(25)18-17(20)15-5-3-4-6-16(15)21-18/h3-6,13-14,21,24H,7-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: DOKAZLRLDIDDBP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3-chloro-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3-chloro-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(3-chloro-1H-indol-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.282266
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.26691
• LogD (pH = 7.4): -0.6454368
• Log P: 0.9013164
• 摩尔折射率: 103.6129 cm^3
• 极化性: 40.79978 Å^3
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.62
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7