3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 649537
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-15-12-20(21(26)23-16(15)2)22(27)25-9-5-8-24(10-11-25)19-13-17-6-3-4-7-18(17)14-19/h3-4,6-7,12,19H,5,8-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: KVGGSUXRDXQASP-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]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.004674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3010154
• LogD (pH = 7.4): 0.41017738
• Log P: 1.7098176
• 摩尔折射率: 109.0992 cm^3
• 极化性: 40.911743 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.79
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2