(1R,7S)-3-(4-fluorophenyl)-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: 442798
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2n(cnc2)CCC1)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C22H21FN4O3/c23-14-2-4-15(5-3-14)27-12-22-7-6-17(30-22)18(19(22)21(27)29)20(28)25-8-1-9-26-13-24-10-16(26)11-25/h2-7,10,13,17-19H,1,8-9,11-12H2/t17-,18?,19?,22-/m0/s1
• InChIKey: JMWSNMIASIOHTK-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.108085
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24040453
• LogD (pH = 7.4): 0.2022383
• Log P: 0.23471399
• 摩尔折射率: 106.7991 cm^3
• 极化性: 40.351162 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.61
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2