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

• ChemBase编号: 462101
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C12C(C(=O)N3CC(C3)O)[C@H]3O[C@]1(CN(C2=O)Cc1cc(c(cc1)C)C)C=C3
• Canonical SMILES: OC1CN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(c(c1)C)C)O2
• InChI: InChI=1S/C21H24N2O4/c1-12-3-4-14(7-13(12)2)8-23-11-21-6-5-16(27-21)17(18(21)20(23)26)19(25)22-9-15(24)10-22/h3-7,15-18,24H,8-11H2,1-2H3/t16-,17?,18?,21-/m0/s1
• InChIKey: IALWCVJZQHWSOH-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7453945
• LogD (pH = 7.4): 0.7453945
• Log P: 0.7453945
• 摩尔折射率: 100.2556 cm^3
• 极化性: 38.394062 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: 1.37
• LOG S: -2.75
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3