3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 476865
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cc2ccccc2[nH]c1=O)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)20-14-25(11-5-10-24(20)13-16-8-9-16)22(27)18-12-17-6-3-4-7-19(17)23-21(18)26/h3-4,6-7,12,15-16,20H,5,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: DUDXHHAHGAUBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(cyclopropylmethyl)-3-(propan-2-yl)-1,4-diazepane-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepane-1-carbonyl]-1H-quinolin-2-one
• 别名: 3-{[4-(cyclopropylmethyl)-3-isopropyl-1,4-diazepan-1-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.772315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5984081
• LogD (pH = 7.4): 0.58002925
• Log P: 2.816522
• 摩尔折射率: 109.241 cm^3
• 极化性: 41.367886 Å^3
• 极化表面积: 52.65 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: 2.91
• LOG S: -4.36
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4