[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(1-methylpiperidin-4-yl)amino]methyl}pyrrolidin-2-yl]methanol

• ChemBase编号: 468584
• 分子式: C21H34ClN3O
• 平均质量: 379.96716
• 单一同位素质量: 379.2390404
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNC1CCN(CC1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNC1CCN(CC1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H34ClN3O/c1-4-25-20(16-5-7-18(22)8-6-16)17(13-21(25,2)15-26)14-23-19-9-11-24(3)12-10-19/h5-8,17,19-20,23,26H,4,9-15H2,1-3H3/t17-,20+,21+/m1/s1
• InChIKey: QRIKWFKQPJGLLC-QMMLZNLJSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(1-methylpiperidin-4-yl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(1-methylpiperidin-4-yl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(1-methyl-4-piperidinyl)amino]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.777432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.7752123
• LogD (pH = 7.4): -1.4081349
• Log P: 2.313657
• 摩尔折射率: 110.1507 cm^3
• 极化性: 43.555653 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -1.77
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5