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

• ChemBase编号: 695111
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1c(C)n(c2c1cc(OC)cc2)C)C
• InChI: InChI=1S/C21H31N3O3/c1-6-22(3)10-15-11-24(12-16(15)13-25)21(26)20-14(2)23(4)19-8-7-17(27-5)9-18(19)20/h7-9,15-16,25H,6,10-13H2,1-5H3/t15-,16-/m1/s1
• InChIKey: OERZCHVGNJBPKM-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.333114
• LogD (pH = 7.4): -1.0319016
• Log P: 1.0466201
• 摩尔折射率: 109.1453 cm^3
• 极化性: 42.401855 Å^3
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.45
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 6