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

• ChemBase编号: 542227
• 分子式: C21H28ClN3O
• 平均质量: 373.91952
• 单一同位素质量: 373.19209021
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1ncccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1ccccn1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O/c1-3-25-20(16-7-9-18(22)10-8-16)17(12-21(25,2)15-26)13-23-14-19-6-4-5-11-24-19/h4-11,17,20,23,26H,3,12-15H2,1-2H3/t17-,20+,21+/m1/s1
• InChIKey: AZHADDGGEIODLJ-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-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(2-pyridinylmethyl)amino]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.7774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9196424
• LogD (pH = 7.4): 0.85568565
• Log P: 2.8751235
• 摩尔折射率: 106.6331 cm^3
• 极化性: 42.242138 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.21
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6