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

• ChemBase编号: 775136
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1cc2c(n1C)cccc2)C
• InChI: InChI=1S/C20H31N3O2/c1-21(8-9-25-3)11-17-12-23(13-18(17)15-24)14-19-10-16-6-4-5-7-20(16)22(19)2/h4-7,10,17-18,24H,8-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: OYBIEVLETHKGKJ-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0099263
• LogD (pH = 7.4): -1.300219
• Log P: 1.1643522
• 摩尔折射率: 103.3757 cm^3
• 极化性: 41.213177 Å^3
• 极化表面积: 40.87 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: 1
• Log P: 0.38
• LOG S: -1.04
• 极化表面积: 40.87 Å^2
• 可自由旋转的化学键: 8