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

• ChemBase编号: 668790
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@H]([C@H](C1)CO)CN(CCOC)C)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)Cc1ccc2c(c1)ccn2C)C
• InChI: InChI=1S/C20H31N3O2/c1-21(8-9-25-3)12-18-13-23(14-19(18)15-24)11-16-4-5-20-17(10-16)6-7-22(20)2/h4-7,10,18-19,24H,8-9,11-15H2,1-3H3/t18-,19-/m1/s1
• InChIKey: PVDJIRNPKQTGMB-RTBURBONSA-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-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methylindol-5-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.418181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.198847
• LogD (pH = 7.4): -1.5007735
• Log P: 1.244351
• 摩尔折射率: 103.4982 cm^3
• 极化性: 41.211838 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