N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide

• ChemBase编号: 787798
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)COc1ccc(cc1)C)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)NC(=O)COc1ccc(cc1)C)CO
• InChI: InChI=1S/C19H30N2O4/c1-13(2)17-8-21(15(10-22)11-23)9-18(17)20-19(24)12-25-16-6-4-14(3)5-7-16/h4-7,13,15,17-18,22-23H,8-12H2,1-3H3,(H,20,24)/t17-,18+/m1/s1
• InChIKey: HKMSLVAHSLMRHQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-2-(4-methylphenoxy)acetamide
• 别名: N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-2-(4-methylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.147149
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7360826
• LogD (pH = 7.4): 0.025471896
• Log P: 1.0810335
• 摩尔折射率: 96.7724 cm^3
• 极化性: 38.120277 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 2.96
• LOG S: -4.28
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 8