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

• ChemBase编号: 369828
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C22H26N2O3S/c1-14(2)15-3-5-16(6-4-15)24-13-22-8-7-17(27-22)18(19(22)21(24)26)20(25)23-9-11-28-12-10-23/h3-8,14,17-19H,9-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: VNMCLCOYUKYELV-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[4-(propan-2-yl)phenyl]-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-isopropylphenyl)-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-isopropylphenyl)-7-(thiomorpholin-4-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.108095
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0600648
• LogD (pH = 7.4): 2.060064
• Log P: 2.0600648
• 摩尔折射率: 110.8956 cm^3
• 极化性: 42.72286 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: 3.19
• LOG S: -3.1
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3