3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 446891
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H29N3O2/c1-3-26-17(2)9-10-21(23(26)28)22(27)25-12-6-11-24(13-14-25)20-15-18-7-4-5-8-19(18)16-20/h4-5,7-10,20H,3,6,11-16H2,1-2H3
• InChIKey: CPODDFSJKUXXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-1-ethyl-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9639547
• LogD (pH = 7.4): 0.7473033
• Log P: 2.0469406
• 摩尔折射率: 114.4625 cm^3
• 极化性: 42.754494 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.14
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3