1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 712367
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C)C
• InChI: InChI=1S/C23H35N3O3/c1-15-6-7-16(2)23-22(15)20(17(3)24-23)10-21(28)26-12-18(19(13-26)14-27)11-25(4)8-9-29-5/h6-7,18-19,24,27H,8-14H2,1-5H3/t18-,19-/m1/s1
• InChIKey: NHJXXHTWOISISI-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.405199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5843903
• LogD (pH = 7.4): 0.03712923
• Log P: 1.5838401
• 摩尔折射率: 118.2141 cm^3
• 极化性: 46.239433 Å^3
• 极化表面积: 68.8 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.88
• 极化表面积: 68.8 Å^2
• 可自由旋转的化学键: 8