(1R,7S)-6-(3-phenoxyazetidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 666406
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: C12C(C(=O)N3CC(C3)Oc3ccccc3)[C@H]3O[C@]1(CN(C2=O)Cc1cnccc1)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccnc1)O2)N1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C24H23N3O4/c28-22(26-13-18(14-26)30-17-6-2-1-3-7-17)20-19-8-9-24(31-19)15-27(23(29)21(20)24)12-16-5-4-10-25-11-16/h1-11,18-21H,12-15H2/t19-,20?,21?,24-/m0/s1
• InChIKey: UPUWHCJZIYVYAU-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-6-(3-phenoxyazetidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-6-(3-phenoxyazetidine-1-carbonyl)-3-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-7-[(3-phenoxyazetidin-1-yl)carbonyl]-2-(pyridin-3-ylmethyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.344698
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.76275843
• LogD (pH = 7.4): 0.83402133
• Log P: 0.835031
• 摩尔折射率: 112.2762 cm^3
• 极化性: 43.60997 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.16
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5