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

• ChemBase编号: 639978
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(nn(c1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C17H31N5O2/c1-13-16(11-21(5)18-13)17(24)22-9-14(15(10-22)12-23)8-20(4)7-6-19(2)3/h11,14-15,23H,6-10,12H2,1-5H3/t14-,15-/m1/s1
• InChIKey: MQAWXSZQRWFDPG-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.774127
• LogD (pH = 7.4): -3.1581745
• Log P: -1.0966412
• 摩尔折射率: 108.3146 cm^3
• 极化性: 36.709087 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: -1.54
• LOG S: -1.66
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7