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

• ChemBase编号: 477592
• 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)CNCc1cn(nc1)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cnn(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN4O/c1-4-25-19(16-5-7-18(21)8-6-16)17(9-20(25,2)14-26)12-22-10-15-11-23-24(3)13-15/h5-8,11,13,17,19,22,26H,4,9-10,12,14H2,1-3H3/t17-,19+,20+/m1/s1
• InChIKey: XJBHIZIWSSDBAP-HOJAQTOUSA-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-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)pyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-2-methyl-4-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.777402
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.617412
• LogD (pH = 7.4): -0.039573725
• Log P: 2.4391842
• 摩尔折射率: 118.2156 cm^3
• 极化性: 41.704163 Å^3
• 极化表面积: 53.32 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: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -3.28
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6