(3R,4S)-4-cyclopropyl-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 761131
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C17H20FN3O/c1-9-12-6-11(18)4-5-15(12)20-16(9)17(22)21-7-13(10-2-3-10)14(19)8-21/h4-6,10,13-14,20H,2-3,7-8,19H2,1H3/t13-,14+/m1/s1
• InChIKey: CYMPHRVIBPVYRK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 13.559428
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.1344433
• LogD (pH = 7.4): -0.12992671
• Log P: 1.8445282
• 摩尔折射率: 83.4316 cm^3
• 极化性: 32.742935 Å^3
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.97
• 极化表面积: 62.12 Å^2
• 可自由旋转的化学键: 2