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

• ChemBase编号: 542605
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12C(C(=O)N3CC(=O)NCCC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C1NCCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2
• InChI: InChI=1S/C19H27N3O4/c1-18(2,3)10-22-11-19-6-5-12(26-19)14(15(19)17(22)25)16(24)21-8-4-7-20-13(23)9-21/h5-6,12,14-15H,4,7-11H2,1-3H3,(H,20,23)/t12-,14?,15?,19-/m0/s1
• InChIKey: BKOVESRHMLRBGL-QIBHSBDWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(3-oxo-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-(3-oxo-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-[(3-oxo-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: 13.925011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.79860604
• LogD (pH = 7.4): -0.79860604
• Log P: -0.7986059
• 摩尔折射率: 95.4093 cm^3
• 极化性: 36.948418 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.0
• LOG S: -1.89
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3