N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 502797
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C18H24FN3O/c1-10-4-11(2)18-16(5-10)15(12(3)22-18)7-17(23)21-9-14-6-13(19)8-20-14/h4-5,13-14,20,22H,6-9H2,1-3H3,(H,21,23)/t13-,14-/m0/s1
• InChIKey: RBQBZJQMQODQPF-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.585197
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.80606574
• LogD (pH = 7.4): 0.71343356
• Log P: 2.197449
• 摩尔折射率: 89.9645 cm^3
• 极化性: 35.38998 Å^3
• 极化表面积: 56.92 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: 2
• 质子供体: 3
• Log P: 1.73
• LOG S: -2.99
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4