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

• ChemBase编号: 316896
• 分子式: C21H31ClN4O
• 平均质量: 390.95004
• 单一同位素质量: 390.21863931
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1n(ccn1)CC)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1nccn1CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-4-25-11-10-24-19(25)14-23-13-17-12-21(3,15-27)26(5-2)20(17)16-6-8-18(22)9-7-16/h6-11,17,20,23,27H,4-5,12-15H2,1-3H3/t17-,20+,21+/m1/s1
• InChIKey: XUSHTPPGAVZZCE-QMMLZNLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9221702
• LogD (pH = 7.4): 0.7043464
• Log P: 2.5465045
• 摩尔折射率: 111.2393 cm^3
• 极化性: 43.553303 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.35
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6