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

• ChemBase编号: 554099
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1nc([nH]c1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1c[nH]c(n1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-4-25-19(15-5-7-17(21)8-6-15)16(9-20(25,3)13-26)10-22-11-18-12-23-14(2)24-18/h5-8,12,16,19,22,26H,4,9-11,13H2,1-3H3,(H,23,24)/t16-,19+,20+/m1/s1
• InChIKey: YIQULDURJHSVKG-UXPWSPDFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4257965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7433422
• LogD (pH = 7.4): 0.040924333
• Log P: 2.0973907
• 摩尔折射率: 106.1855 cm^3
• 极化性: 41.714436 Å^3
• 极化表面积: 64.18 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: 3
• Log P: 3.04
• LOG S: -3.1
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 6