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

• ChemBase编号: 831813
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)c(n(cc1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccn(c1C)C
• InChI: InChI=1S/C18H32N4O2/c1-14-17(6-7-21(14)5)18(24)22-11-15(16(12-22)13-23)10-20(4)9-8-19(2)3/h6-7,15-16,23H,8-13H2,1-5H3/t15-,16-/m1/s1
• InChIKey: NSZSARCKFOEJRO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(1,2-dimethyl-1H-pyrrole-3-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-(1,2-dimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(1,2-dimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8300917
• LogD (pH = 7.4): -2.2142813
• Log P: -0.15274987
• 摩尔折射率: 99.6249 cm^3
• 极化性: 37.59842 Å^3
• 极化表面积: 51.95 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: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.18
• 极化表面积: 51.95 Å^2
• 可自由旋转的化学键: 7