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

• ChemBase编号: 772087
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCSCC1)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCSCC1
• InChI: InChI=1S/C21H24N2O4S/c24-10-6-14-1-3-15(4-2-14)23-13-21-7-5-16(27-21)17(18(21)20(23)26)19(25)22-8-11-28-12-9-22/h1-5,7,16-18,24H,6,8-13H2/t16-,17?,18?,21-/m0/s1
• InChIKey: MRROVYUUZDJFCT-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.10685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33636707
• LogD (pH = 7.4): 0.33636633
• Log P: 0.3363672
• 摩尔折射率: 108.2757 cm^3
• 极化性: 41.523903 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.81
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4