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

• ChemBase编号: 730084
• 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)CNCc1cnccc1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cccnc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O/c1-3-25-20(17-6-8-19(22)9-7-17)18(11-21(25,2)15-26)14-24-13-16-5-4-10-23-12-16/h4-10,12,18,20,24,26H,3,11,13-15H2,1-2H3/t18-,20+,21+/m1/s1
• InChIKey: RVXDFOQQYBSROR-GIVPXCGWSA-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-3-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-yl]methanol
• 别名: ((2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-{[(3-pyridinylmethyl)amino]methyl}-2-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.777404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.304197
• LogD (pH = 7.4): 0.19938336
• Log P: 2.7936518
• 摩尔折射率: 107.1553 cm^3
• 极化性: 42.241295 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: -3.01
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6