N-[(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 369045
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)c2cc(c(cc2)C)F)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C21H23FN2O3/c1-13-4-5-16(10-19(13)22)21(26)24-11-18(20(12-24)23-14(2)25)15-6-8-17(27-3)9-7-15/h4-10,18,20H,11-12H2,1-3H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: XPWVRZIAMYBQPR-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-fluoro-4-methylbenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3-fluoro-4-methylbenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.747631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3528824
• LogD (pH = 7.4): 2.3528824
• Log P: 2.3528824
• 摩尔折射率: 101.1222 cm^3
• 极化性: 38.245388 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4