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

• ChemBase编号: 659552
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1)CC
• InChI: InChI=1S/C18H26N2O3S/c1-3-12(4-2)20-11-18-6-5-13(23-18)14(15(18)17(20)22)16(21)19-7-9-24-10-8-19/h5-6,12-15H,3-4,7-11H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: AHYJXYYUOWHKMF-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.358437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9755249
• LogD (pH = 7.4): 0.9755251
• Log P: 0.9755251
• 摩尔折射率: 95.1426 cm^3
• 极化性: 36.920647 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.22
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4