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

• ChemBase编号: 667274
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)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)c1ccc(cc1OC)C
• InChI: InChI=1S/C20H33N3O3/c1-15-6-7-18(19(10-15)26-5)20(25)23-12-16(17(13-23)14-24)11-22(4)9-8-21(2)3/h6-7,10,16-17,24H,8-9,11-14H2,1-5H3/t16-,17-/m1/s1
• InChIKey: BGRHEHXINNLROQ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2-methoxy-4-methylbenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2-methoxy-4-methylbenzoyl)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): -2.977463
• LogD (pH = 7.4): -1.3616527
• Log P: 0.69987875
• 摩尔折射率: 106.3241 cm^3
• 极化性: 40.64448 Å^3
• 极化表面积: 56.25 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.17
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8