N-{[(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl]methyl}acetamide

• ChemBase编号: 389874
• 分子式: C18H25FN2O4S
• 平均质量: 384.4655032
• 单一同位素质量: 384.15190651
• SMILES: S(=O)(=O)(N1[C@@H](C[C@@H](C1)F)CNC(=O)C)c1c2c(c(cc1)OC)CCCC2
• Canonical SMILES: COc1ccc(c2c1CCCC2)S(=O)(=O)N1C[C@H](C[C@H]1CNC(=O)C)F
• InChI: InChI=1S/C18H25FN2O4S/c1-12(22)20-10-14-9-13(19)11-21(14)26(23,24)18-8-7-17(25-2)15-5-3-4-6-16(15)18/h7-8,13-14H,3-6,9-11H2,1-2H3,(H,20,22)/t13-,14-/m0/s1
• InChIKey: HECYAEXHROGTAH-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl]methyl}acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-ylsulfonyl)pyrrolidin-2-yl]methyl}acetamide
• 别名: N-({(2S,4S)-4-fluoro-1-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonyl]pyrrolidin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.633207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520331
• LogD (pH = 7.4): 1.5520331
• Log P: 1.5520332
• 摩尔折射率: 96.1853 cm^3
• 极化性: 37.768368 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4