3-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 394732
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1c(C)[nH]c2c1C(=O)CCC2)C
• InChI: InChI=1S/C22H31N3O3/c1-13(2)17-12-24(10-9-19(27)25(17)11-15-7-8-15)22(28)20-14(3)23-16-5-4-6-18(26)21(16)20/h13,15,17,23H,4-12H2,1-3H3
• InChIKey: JJWPDBMNZWQVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepane-1-carbonyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]carbonyl}-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.900998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8911835
• LogD (pH = 7.4): 1.8911723
• Log P: 1.8911843
• 摩尔折射率: 108.9255 cm^3
• 极化性: 41.197517 Å^3
• 极化表面积: 73.48 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: 0.84
• LOG S: -2.73
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4