1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 409706
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CC1)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H29N3O2/c1-14-5-6-15(2)21-20(14)18(16(3)23-21)13-19(26)24-9-4-10-25(12-11-24)22(27)17-7-8-17/h5-6,17,23H,4,7-13H2,1-3H3
• InChIKey: WOJUBKZXGZUHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-cyclopropanecarbonyl-1,4-diazepan-1-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-{2-[4-(cyclopropylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 16.964773
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4903393
• LogD (pH = 7.4): 2.4903395
• Log P: 2.4903395
• 摩尔折射率: 107.8857 cm^3
• 极化性: 42.03877 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.26
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3