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

• ChemBase编号: 820752
• 分子式: C20H20FN3O4
• 平均质量: 385.3889032
• 单一同位素质量: 385.14378436
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(cc1)F)O2
• InChI: InChI=1S/C20H20FN3O4/c21-13-3-1-12(2-4-13)9-24-11-20-6-5-14(28-20)16(17(20)19(24)27)18(26)23-8-7-22-15(25)10-23/h1-6,14,16-17H,7-11H2,(H,22,25)/t14-,16?,17?,20-/m0/s1
• InChIKey: QRNLLXOUJIZRHD-HPPGRZHZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(4-fluorophenyl)methyl]-6-(3-oxopiperazine-1-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)methyl]-6-(3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(4-fluorobenzyl)-7-[(3-oxopiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.833268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6136946
• LogD (pH = 7.4): -0.6136947
• Log P: -0.6136946
• 摩尔折射率: 97.2306 cm^3
• 极化性: 37.057007 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.69
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3