3-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidine-1-carbonyl]-1,2-dimethyl-1H-indol-5-ol

• ChemBase编号: 451793
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(c(n(c2c1cc(cc2)O)C)C)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)c1c(C)n(c2c1cc(O)cc2)C)C
• InChI: InChI=1S/C21H31N3O4/c1-14-20(18-9-17(26)5-6-19(18)23(14)3)21(27)24-11-15(16(12-24)13-25)10-22(2)7-8-28-4/h5-6,9,15-16,25-26H,7-8,10-13H2,1-4H3/t15-,16-/m1/s1
• InChIKey: KLMQGNKILAARRB-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 78.17 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: -1.38
• LOG S: -1.59

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.605135
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6688108
• LogD (pH = 7.4): -1.0485452
• Log P: 0.11155044
• 摩尔折射率: 110.9579 cm^3
• 极化性: 43.020557 Å^3
• 极化表面积: 78.17 Å^2