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

• ChemBase编号: 855319
• 分子式: C20H21FN2O3S
• 平均质量: 388.4557432
• 单一同位素质量: 388.12569176
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1
• InChI: InChI=1S/C20H21FN2O3S/c1-12-10-13(21)2-3-14(12)23-11-20-5-4-15(26-20)16(17(20)19(23)25)18(24)22-6-8-27-9-7-22/h2-5,10,15-17H,6-9,11H2,1H3/t15-,16?,17?,20-/m0/s1
• InChIKey: AIRYNJNKUWZPRJ-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1074
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.471179
• LogD (pH = 7.4): 1.4711782
• Log P: 1.471179
• 摩尔折射率: 101.9624 cm^3
• 极化性: 38.756054 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: 2.61
• LOG S: -2.42
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2