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

• ChemBase编号: 625478
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cc(C)ccc1C)O2)N1CCSCC1
• InChI: InChI=1S/C22H26N2O3S/c1-14-3-4-15(2)16(11-14)12-24-13-22-6-5-17(27-22)18(19(22)21(24)26)20(25)23-7-9-28-10-8-23/h3-6,11,17-19H,7-10,12-13H2,1-2H3/t17-,18?,19?,22-/m0/s1
• InChIKey: MUJHRDNWFSNGTD-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.349836
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.908413
• LogD (pH = 7.4): 1.9084132
• Log P: 1.9084132
• 摩尔折射率: 111.6222 cm^3
• 极化性: 42.657986 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: 2.93
• LOG S: -3.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3