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

• ChemBase编号: 537237
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C12C(C(=O)N3Cc4n(cnc4)CCC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCn2c(C1)cnc2)CC
• InChI: InChI=1S/C22H30N4O3/c1-3-15(4-2)11-26-13-22-7-6-17(29-22)18(19(22)21(26)28)20(27)24-8-5-9-25-14-23-10-16(25)12-24/h6-7,10,14-15,17-19H,3-5,8-9,11-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: AXALJCQBMVXJII-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.371307
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.092375554
• LogD (pH = 7.4): 0.5350193
• Log P: 0.5674941
• 摩尔折射率: 109.7513 cm^3
• 极化性: 42.106876 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.88
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5