2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 683659
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H25FN4O/c1-16-19(18-6-2-7-20(23)22(18)25-16)13-21(28)27-10-4-9-26(11-12-27)15-17-5-3-8-24-14-17/h2-3,5-8,14,25H,4,9-13,15H2,1H3
• InChIKey: ASGSPWYNZMBBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15400746
• LogD (pH = 7.4): 1.774523
• Log P: 2.106309
• 摩尔折射率: 108.805 cm^3
• 极化性: 42.377506 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.51
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4