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

• ChemBase编号: 673419
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: C12C(C(=O)N3CCCCC3)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: O=C1N(Cc2ccc(c(c2)C)C)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H28N2O3/c1-15-6-7-17(12-16(15)2)13-25-14-23-9-8-18(28-23)19(20(23)22(25)27)21(26)24-10-4-3-5-11-24/h6-9,12,18-20H,3-5,10-11,13-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: BHSJYKBURHIKJS-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(piperidine-1-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-(piperidine-1-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-(piperidin-1-ylcarbonyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.351984
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3976204
• LogD (pH = 7.4): 2.3976204
• Log P: 2.3976204
• 摩尔折射率: 108.4041 cm^3
• 极化性: 41.4326 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: 3.6
• LOG S: -3.67
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3