3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 353378
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C17H24N2O4/c1-11-14(15-12(18-11)4-2-5-13(15)21)16(22)19-8-3-6-17(23,10-20)7-9-19/h18,20,23H,2-10H2,1H3
• InChIKey: UUDRIHGZNAKREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-hydroxy-4-(hydroxymethyl)azepane-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.899546
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.30825514
• LogD (pH = 7.4): -0.30826694
• Log P: -0.30825484
• 摩尔折射率: 87.6893 cm^3
• 极化性: 32.78495 Å^3
• 极化表面积: 93.63 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: 4
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.41
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 2