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

• ChemBase编号: 689094
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc2c([nH]1)ccc(c2)OC)C
• InChI: InChI=1S/C20H29N3O4/c1-22(6-7-26-2)10-15-11-23(12-16(15)13-24)20(25)19-9-14-8-17(27-3)4-5-18(14)21-19/h4-5,8-9,15-16,21,24H,6-7,10-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: MKTHFLWHZAAMHC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0286255
• LogD (pH = 7.4): -1.4071047
• Log P: 0.13960046
• 摩尔折射率: 105.2713 cm^3
• 极化性: 41.410664 Å^3
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.96
• LOG S: -1.57
• 极化表面积: 78.03 Å^2
• 可自由旋转的化学键: 8