[(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 570872
• 分子式: C22H33ClN4O
• 平均质量: 404.97662
• 单一同位素质量: 404.23428938
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1c(nn(c1)CC)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cn(nc1C)CC)c1ccc(cc1)Cl
• InChI: InChI=1S/C22H33ClN4O/c1-5-26-14-19(16(3)25-26)13-24-12-18-11-22(4,15-28)27(6-2)21(18)17-7-9-20(23)10-8-17/h7-10,14,18,21,24,28H,5-6,11-13,15H2,1-4H3/t18-,21+,22+/m1/s1
• InChIKey: LWGRLJBYRBHIRN-COPCDDAFSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methylpyrazol-4-yl)methyl]amino}methyl)-2-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-1-ethyl-4-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2-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): -2.1423693
• LogD (pH = 7.4): 0.41615775
• Log P: 2.9273622
• 摩尔折射率: 127.5557 cm^3
• 极化性: 45.30738 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: 3.81
• LOG S: -4.05
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6