[(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 482155
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H31N3O3/c1-14-15(2)22-20-6-5-16(9-19(14)20)21(26)24-11-17(18(12-24)13-25)10-23(3)7-8-27-4/h5-6,9,17-18,22,25H,7-8,10-13H2,1-4H3/t17-,18-/m1/s1
• InChIKey: XYUMXVNBBMSKLY-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.408919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.077973
• LogD (pH = 7.4): -0.45644996
• Log P: 1.0902534
• 摩尔折射率: 109.1215 cm^3
• 极化性: 42.414543 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: -0.59
• LOG S: -2.73
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 7