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

• ChemBase编号: 851147
• 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)CNCc1c(n(nc1)C)C)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1cnn(c1C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O/c1-5-26-20(16-6-8-19(22)9-7-16)17(10-21(26,3)14-27)11-23-12-18-13-24-25(4)15(18)2/h6-9,13,17,20,23,27H,5,10-12,14H2,1-4H3/t17-,20+,21+/m1/s1
• InChIKey: KTMMYTDPSHLCTH-QMMLZNLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777403
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.444339
• LogD (pH = 7.4): 0.10155741
• Log P: 2.6387455
• 摩尔折射率: 123.3653 cm^3
• 极化性: 43.466984 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: 3.28
• LOG S: -3.67
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 6