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

• ChemBase编号: 388878
• 分子式: C18H27FN2O3
• 平均质量: 338.4169832
• 单一同位素质量: 338.20057095
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2c(ccc(c2)F)C)C1)C(C)C)C(CO)CO
• Canonical SMILES: OCC(N1C[C@@H]([C@H](C1)C(C)C)NC(=O)c1cc(F)ccc1C)CO
• InChI: InChI=1S/C18H27FN2O3/c1-11(2)16-7-21(14(9-22)10-23)8-17(16)20-18(24)15-6-13(19)5-4-12(15)3/h4-6,11,14,16-17,22-23H,7-10H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: CZVZQECOYSXBSX-SJORKVTESA-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]-5-fluoro-2-methylbenzamide
• IUPAC传统名: N-[(3R,4S)-1-(1,3-dihydroxypropan-2-yl)-4-isopropylpyrrolidin-3-yl]-5-fluoro-2-methylbenzamide
• 别名: 5-fluoro-N-{(3R*,4S*)-1-[2-hydroxy-1-(hydroxymethyl)ethyl]-4-isopropyl-3-pyrrolidinyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.426804
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1924419
• LogD (pH = 7.4): 0.57663476
• Log P: 1.5610063
• 摩尔折射率: 91.6972 cm^3
• 极化性: 35.070095 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: 2.87
• LOG S: -4.12
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6