[(2S,4R,5R)-5-(4-chlorophenyl)-4-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol

• ChemBase编号: 467982
• 分子式: C24H32ClN5O
• 平均质量: 441.99678
• 单一同位素质量: 441.22953835
• SMILES: c12n(ncc2CNC[C@@H]2[C@@H](N([C@@](C2)(CO)C)CC)c2ccc(cc2)Cl)c(cc(n1)C)C
• Canonical SMILES: CCN1[C@@H](c2ccc(cc2)Cl)[C@H](C[C@@]1(C)CO)CNCc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C24H32ClN5O/c1-5-29-22(18-6-8-21(25)9-7-18)19(11-24(29,4)15-31)12-26-13-20-14-27-30-17(3)10-16(2)28-23(20)30/h6-10,14,19,22,26,31H,5,11-13,15H2,1-4H3/t19-,22+,24+/m1/s1
• InChIKey: XAKKQBYZCWAYOJ-UCFCWBNQSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R,5R)-5-(4-chlorophenyl)-4-{[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)amino]methyl}-1-ethyl-2-methylpyrrolidin-2-yl]methanol
• 别名: [(2S*,4R*,5R*)-5-(4-chlorophenyl)-4-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]amino}methyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 14.7774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9874438
• LogD (pH = 7.4): 0.62470126
• Log P: 3.0219824
• 摩尔折射率: 136.769 cm^3
• 极化性: 48.720882 Å^3
• 极化表面积: 65.69 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: 6
• 质子供体: 2
• Log P: 4.77
• LOG S: -4.4
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 6