2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole

• ChemBase编号: 419858
• 分子式: C21H28FN3O
• 平均质量: 357.4649232
• 单一同位素质量: 357.22164075
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCN(C2CCCC2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H28FN3O/c1-15-18-14-16(22)8-9-19(18)23(2)20(15)21(26)25-11-5-10-24(12-13-25)17-6-3-4-7-17/h8-9,14,17H,3-7,10-13H2,1-2H3
• InChIKey: OQKYSAGQUWQZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-fluoro-1,3-dimethyl-1H-indole
• IUPAC传统名: 2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)-5-fluoro-1,3-dimethylindole
• 别名: 2-[(4-cyclopentyl-1,4-diazepan-1-yl)carbonyl]-5-fluoro-1,3-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2988677
• LogD (pH = 7.4): 1.9464307
• Log P: 3.431582
• 摩尔折射率: 103.3768 cm^3
• 极化性: 40.028778 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.77
• LOG S: -4.17
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2