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

• ChemBase编号: 839983
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CC(=O)NCCC1)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCNC(=O)C1)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-12(4-2)22-11-19-7-6-13(26-19)15(16(19)18(22)25)17(24)21-9-5-8-20-14(23)10-21/h6-7,12-13,15-16H,3-5,8-11H2,1-2H3,(H,20,23)/t13-,15?,16?,19-/m0/s1
• InChIKey: BCISMAXKPNGXFX-FGAHCWIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-oxo-1,4-diazepane-1-carbonyl)-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(3-oxo-1,4-diazepane-1-carbonyl)-3-(pentan-3-yl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(1-ethylpropyl)-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: 13.842784
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.60248226
• LogD (pH = 7.4): -0.6024823
• Log P: -0.60248214
• 摩尔折射率: 95.4824 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -1.92
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4