[(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 419594
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H31N5O3/c1-14-5-6-19(28-14)17-9-18(22-21-17)20(27)25-11-15(16(12-25)13-26)10-24(4)8-7-23(2)3/h5-6,9,15-16,26H,7-8,10-13H2,1-4H3,(H,21,22)/t15-,16-/m1/s1
• InChIKey: QWLMCUJNWDDWKS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[5-(5-methylfuran-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-{[3-(5-methyl-2-furyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 5.5048103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8096979
• LogD (pH = 7.4): -2.1977057
• Log P: -1.1860417
• 摩尔折射率: 110.6894 cm^3
• 极化性: 42.770752 Å^3
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.68
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 8