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

• ChemBase编号: 859628
• 分子式: C20H30FN3O2S
• 平均质量: 395.5345032
• 单一同位素质量: 395.20427644
• SMILES: N1([C@H](C(=O)NCCOC)C[C@H](C1)Sc1ccc(F)cc1)C1CCN(CC1)C
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)Sc1ccc(cc1)F
• InChI: InChI=1S/C20H30FN3O2S/c1-23-10-7-16(8-11-23)24-14-18(27-17-5-3-15(21)4-6-17)13-19(24)20(25)22-9-12-26-2/h3-6,16,18-19H,7-14H2,1-2H3,(H,22,25)/t18-,19+/m1/s1
• InChIKey: GDKVRPTXCSFEEF-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.830116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6045985
• LogD (pH = 7.4): -0.20492335
• Log P: 1.5120053
• 摩尔折射率: 108.8378 cm^3
• 极化性: 42.312187 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.39
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6