(1R,7S)-6-(3-hydroxyazetidine-1-carbonyl)-3-[(5-methylpyrazin-2-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 325927
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: C12C(C(=O)N3CC(C3)O)[C@H]3O[C@]1(CN(C2=O)Cc1ncc(nc1)C)C=C3
• Canonical SMILES: OC1CN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ncc(nc1)C)O2
• InChI: InChI=1S/C18H20N4O4/c1-10-4-20-11(5-19-10)6-22-9-18-3-2-13(26-18)14(15(18)17(22)25)16(24)21-7-12(23)8-21/h2-5,12-15,23H,6-9H2,1H3/t13-,14?,15?,18-/m0/s1
• InChIKey: YAGQYVIFDBTMGE-HKLFFYFNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.744517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.503966
• LogD (pH = 7.4): -2.5039513
• Log P: -2.503951
• 摩尔折射率: 89.9287 cm^3
• 极化性: 34.915073 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.59
• LOG S: -0.44
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3