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

• ChemBase编号: 652709
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)C1CCCCCC1
• Canonical SMILES: O=C1N(C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCSCC1)C1CCCCCC1
• InChI: InChI=1S/C20H28N2O3S/c23-18(21-9-11-26-12-10-21)16-15-7-8-20(25-15)13-22(19(24)17(16)20)14-5-3-1-2-4-6-14/h7-8,14-17H,1-6,9-13H2/t15-,16?,17?,20-/m0/s1
• InChIKey: YCGOOQYZKAKTKI-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35831
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4009364
• LogD (pH = 7.4): 1.4009365
• Log P: 1.4009365
• 摩尔折射率: 102.5424 cm^3
• 极化性: 39.87224 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: 2.94
• LOG S: -2.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2