N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]-2-methoxy-5-methylbenzamide

• ChemBase编号: 551562
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2c(ccc(c2)C)OC)C1)C1CC1)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1cc(C)ccc1OC)CO
• InChI: InChI=1S/C19H28N2O4/c1-12-3-6-18(25-2)15(7-12)19(24)20-17-9-21(14(10-22)11-23)8-16(17)13-4-5-13/h3,6-7,13-14,16-17,22-23H,4-5,8-11H2,1-2H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: MLCPPGSXCUGPKK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]-2-methoxy-5-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(1,3-dihydroxypropan-2-yl)pyrrolidin-3-yl]-2-methoxy-5-methylbenzamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-3-pyrrolidinyl}-2-methoxy-5-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.162817
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8804239
• LogD (pH = 7.4): -0.10686138
• Log P: 0.7969071
• 摩尔折射率: 96.1418 cm^3
• 极化性: 37.184246 Å^3
• 极化表面积: 82.03 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: 5
• 质子供体: 3
• Log P: 1.87
• LOG S: -3.34
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 7