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

• ChemBase编号: 742713
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C12C(C(=O)N3CCC(CC3)O)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: OC1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C23H28N2O4/c1-14-3-4-16(11-15(14)2)12-25-13-23-8-5-18(29-23)19(20(23)22(25)28)21(27)24-9-6-17(26)7-10-24/h3-5,8,11,17-20,26H,6-7,9-10,12-13H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: MOZDGHIBDADODF-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-hydroxypiperidine-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-(4-hydroxypiperidine-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-[(4-hydroxypiperidin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 15.149439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8653138
• LogD (pH = 7.4): 0.865314
• Log P: 0.865314
• 摩尔折射率: 109.9864 cm^3
• 极化性: 42.066887 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.07
• LOG S: -2.48
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3