N-[(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide

• ChemBase编号: 732762
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C2CC2)C1)c1ccc(cc1)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@H]([C@@H](C1)NC(=O)C1CC1)c1ccc(cc1)C)CO
• InChI: InChI=1S/C18H26N2O3/c1-12-2-4-13(5-3-12)16-8-20(15(10-21)11-22)9-17(16)19-18(23)14-6-7-14/h2-5,14-17,21-22H,6-11H2,1H3,(H,19,23)/t16-,17+/m0/s1
• InChIKey: LHANCZVRZVSYQG-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(3S,4R)-1-(1,3-dihydroxypropan-2-yl)-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
• 别名: N-[(3S*,4R*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-(4-methylphenyl)-3-pyrrolidinyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.691498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6046478
• LogD (pH = 7.4): 0.14181443
• Log P: 0.7461423
• 摩尔折射率: 89.1549 cm^3
• 极化性: 34.866764 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.13
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6