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

• ChemBase编号: 632063
• 分子式: C24H21FN2O3
• 平均质量: 404.4335432
• 单一同位素质量: 404.15362076
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1Cc2c(CC1)cccc2)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H21FN2O3/c25-17-5-7-18(8-6-17)27-14-24-11-9-19(30-24)20(21(24)23(27)29)22(28)26-12-10-15-3-1-2-4-16(15)13-26/h1-9,11,19-21H,10,12-14H2/t19-,20?,21?,24-/m0/s1
• InChIKey: WCMZKCXWELQUCH-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluorophenyl)-6-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(4-fluorophenyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-2-(4-fluorophenyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.108101
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3609605
• LogD (pH = 7.4): 2.3609598
• Log P: 2.3609605
• 摩尔折射率: 109.4833 cm^3
• 极化性: 41.632404 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2