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

• ChemBase编号: 619412
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: N1(C(=O)c2cn(nc2)C)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C16H29N5O2/c1-18(2)5-6-19(3)8-14-10-21(11-15(14)12-22)16(23)13-7-17-20(4)9-13/h7,9,14-15,22H,5-6,8,10-12H2,1-4H3/t14-,15-/m1/s1
• InChIKey: QJFATDPMWWDFGA-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(1-methylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1-methyl-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): -4.905367
• LogD (pH = 7.4): -3.289543
• Log P: -1.2280113
• 摩尔折射率: 103.7231 cm^3
• 极化性: 34.95014 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: -2.0
• LOG S: -1.16
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 7