(1R,7S)-3-(2,2-dimethylpropyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 624268
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12C(C(=O)N3CCN(CCC3)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: CN1CCCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2
• InChI: InChI=1S/C20H31N3O3/c1-19(2,3)12-23-13-20-7-6-14(26-20)15(16(20)18(23)25)17(24)22-9-5-8-21(4)10-11-22/h6-7,14-16H,5,8-13H2,1-4H3/t14-,15?,16?,20-/m0/s1
• InChIKey: IAXBLLRZFPHUAD-LJRKYQKZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.376757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.086594
• LogD (pH = 7.4): -0.32976446
• Log P: 0.32532185
• 摩尔折射率: 100.6249 cm^3
• 极化性: 39.057144 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3