[(3R,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 794018
• 分子式: C16H28ClN5O2
• 平均质量: 357.87882
• 单一同位素质量: 357.19315284
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(cn(n1)C)Cl
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C16H28ClN5O2/c1-19(2)5-6-20(3)7-12-8-22(9-13(12)11-23)16(24)15-14(17)10-21(4)18-15/h10,12-13,23H,5-9,11H2,1-4H3/t12-,13-/m1/s1
• InChIKey: RRPLKJOYGSSJQB-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.915458
• LogD (pH = 7.4): -2.2996476
• Log P: -0.23811631
• 摩尔折射率: 108.1559 cm^3
• 极化性: 36.898968 Å^3
• 极化表面积: 64.84 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: 1
• Log P: -1.16
• LOG S: -2.13
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7