N-{[(2S,4S)-4-fluoro-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide

• ChemBase编号: 549422
• 分子式: C19H24FN3O3S
• 平均质量: 393.4755632
• 单一同位素质量: 393.15224086
• SMILES: N1(C(=O)c2cc3c4c([nH]c3cc2)CCCC4)[C@@H](C[C@@H](C1)F)CNS(=O)(=O)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H24FN3O3S/c1-27(25,26)21-10-14-9-13(20)11-23(14)19(24)12-6-7-18-16(8-12)15-4-2-3-5-17(15)22-18/h6-8,13-14,21-22H,2-5,9-11H2,1H3/t13-,14-/m0/s1
• InChIKey: TUKRRJTWVKWLBI-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide
• 别名: N-{[(2S,4S)-4-fluoro-1-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)pyrrolidin-2-yl]methyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.682585
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3122058
• LogD (pH = 7.4): 1.3120078
• Log P: 1.3122084
• 摩尔折射率: 101.3616 cm^3
• 极化性: 40.194584 Å^3
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.96
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3