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

• ChemBase编号: 347448
• 分子式: C20H21FN2O3S
• 平均质量: 388.4557432
• 单一同位素质量: 388.12569176
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(cc1)F)O2)N1CCSCC1
• InChI: InChI=1S/C20H21FN2O3S/c21-14-3-1-13(2-4-14)11-23-12-20-6-5-15(26-20)16(17(20)19(23)25)18(24)22-7-9-27-10-8-22/h1-6,15-17H,7-12H2/t15-,16?,17?,20-/m0/s1
• InChIKey: WXHMNPNWTQSQBV-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.3499
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0242722
• LogD (pH = 7.4): 1.0242723
• Log P: 1.0242723
• 摩尔折射率: 101.7562 cm^3
• 极化性: 38.838924 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.51
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3