(1R,7S)-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 673789
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12C(C(=O)N3Cc4n(cnc4)CCC3)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H24N4O4/c1-26-8-7-22-11-19-4-3-14(27-19)15(16(19)18(22)25)17(24)21-5-2-6-23-12-20-9-13(23)10-21/h3-4,9,12,14-16H,2,5-8,10-11H2,1H3/t14-,15?,16?,19-/m0/s1
• InChIKey: WXAWNOOCUJFEBR-QAVIERHMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methoxyethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methoxyethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylcarbonyl)-2-(2-methoxyethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.358927
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0880404
• LogD (pH = 7.4): -1.6453967
• Log P: -1.612922
• 摩尔折射率: 97.8486 cm^3
• 极化性: 37.330612 Å^3
• 极化表面积: 76.9 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: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -1.73
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4