[(2S,4R,5R)-4-{[(2H-1,3-benzodioxol-4-ylmethyl)amino]methyl}-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 464340
• 分子式: C23H29ClN2O3
• 平均质量: 416.94096
• 单一同位素质量: 416.18667048
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c2OCOc2ccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cccc2c1OCO2)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O3/c1-3-26-21(16-7-9-19(24)10-8-16)18(11-23(26,2)14-27)13-25-12-17-5-4-6-20-22(17)29-15-28-20/h4-10,18,21,25,27H,3,11-15H2,1-2H3/t18-,21+,23+/m1/s1
• InChIKey: UOTWNGAPCSZWCF-JZWVFAODSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-4-{[(2H-1,3-benzodioxol-4-ylmethyl)amino]methyl}-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-4-{[(2H-1,3-benzodioxol-4-ylmethyl)amino]methyl}-5-(4-chlorophenyl)-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-4-{[(1,3-benzodioxol-4-ylmethyl)amino]methyl}-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.777402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3930365
• LogD (pH = 7.4): 1.2752383
• Log P: 3.6345575
• 摩尔折射率: 115.0791 cm^3
• 极化性: 45.599133 Å^3
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.51
• LOG S: -3.37
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6