[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 353364
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(cc2c(c1)OCO2)OC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cc2OCOc2cc1OC)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H31ClN2O4/c1-4-27-23(16-5-7-19(25)8-6-16)18(11-24(27,2)14-28)13-26-12-17-9-21-22(31-15-30-21)10-20(17)29-3/h5-10,18,23,26,28H,4,11-15H2,1-3H3/t18-,23+,24+/m1/s1
• InChIKey: SNOZDQHTLCYXLJ-DKLXNKCPSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-4-({[(6-methoxy-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.777402
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5338095
• LogD (pH = 7.4): 1.1732192
• Log P: 3.4768863
• 摩尔折射率: 121.5423 cm^3
• 极化性: 48.121563 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 4.5
• LOG S: -3.19
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 6