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

• ChemBase编号: 371757
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C12C(C(=O)N3CCCOCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2)N1CCOCCC1
• InChI: InChI=1S/C23H28N2O4/c1-15-4-5-17(12-16(15)2)13-25-14-23-7-6-18(29-23)19(20(23)22(25)27)21(26)24-8-3-10-28-11-9-24/h4-7,12,18-20H,3,8-11,13-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: ZIRUULRRSJUSJY-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348942
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3887136
• LogD (pH = 7.4): 1.3887137
• Log P: 1.3887137
• 摩尔折射率: 110.202 cm^3
• 极化性: 42.13819 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3