(2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 477435
• 分子式: C20H30FN3OS
• 平均质量: 379.5351032
• 单一同位素质量: 379.20936182
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3OS/c1-14(2)22-20(25)19-12-18(26-17-6-4-15(21)5-7-17)13-24(19)16-8-10-23(3)11-9-16/h4-7,14,16,18-19H,8-13H2,1-3H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: LPJQGHZQTHNDDW-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[(4-fluorophenyl)sulfanyl]-N-isopropyl-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(4-fluorophenyl)thio]-N-isopropyl-1-(1-methyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.8994875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.958143
• LogD (pH = 7.4): 0.5571254
• Log P: 2.3323638
• 摩尔折射率: 106.9617 cm^3
• 极化性: 41.608486 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.9
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4