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

• ChemBase编号: 595829
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(n(c2c(c1)c(ccc2)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)c1cc2c(n1C)cccc2C)C
• InChI: InChI=1S/C21H31N3O3/c1-15-6-5-7-19-18(15)10-20(23(19)3)21(26)24-12-16(17(13-24)14-25)11-22(2)8-9-27-4/h5-7,10,16-17,25H,8-9,11-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: BZTFHLHWQXQBLG-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,4-dimethyl-1H-indole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(1,4-dimethylindole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}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): -2.1338568
• LogD (pH = 7.4): -0.51233387
• Log P: 1.0343692
• 摩尔折射率: 108.746 cm^3
• 极化性: 42.4201 Å^3
• 极化表面积: 57.94 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: 1
• Log P: -1.02
• LOG S: -2.36
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 7