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

• ChemBase编号: 828363
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CCN(C)C)C)(CC1)c1ccc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H35N3O2/c1-17-5-7-20(8-6-17)22(9-10-22)21(27)25-14-18(19(15-25)16-26)13-24(4)12-11-23(2)3/h5-8,18-19,26H,9-16H2,1-4H3/t18-,19-/m1/s1
• InChIKey: QOTIBIAVIRANJR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}pyrrolidin-3-yl)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): -2.2043545
• LogD (pH = 7.4): -0.5885456
• Log P: 1.47299
• 摩尔折射率: 111.1856 cm^3
• 极化性: 43.14189 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.09
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 8