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

• ChemBase编号: 521080
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: C1(C(C1C(=O)N1C[C@H]([C@H](C1)CO)CN(CCN(C)C)C)(C)C)(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H37N3O2/c1-18(2)16(19(18,3)4)17(24)22-11-14(15(12-22)13-23)10-21(7)9-8-20(5)6/h14-16,23H,8-13H2,1-7H3/t14-,15-/m1/s1
• InChIKey: WEOWHVCRQGYDHN-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2334657
• LogD (pH = 7.4): -1.6176529
• Log P: 0.44388285
• 摩尔折射率: 99.5958 cm^3
• 极化性: 39.146706 Å^3
• 极化表面积: 47.02 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: 1.36
• LOG S: -2.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7