N-(cyclopent-3-en-1-yl)-2-{4-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 455697
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: [C@]12(C(=O)NC(=O)N1)C[C@@H](C(=O)N1C(CC(=O)NC3CC=CC3)COCC1)C2
• Canonical SMILES: O=C(CC1COCCN1C(=O)[C@@H]1C[C@]2(C1)NC(=O)NC2=O)NC1CC=CC1
• InChI: InChI=1S/C18H24N4O5/c23-14(19-12-3-1-2-4-12)7-13-10-27-6-5-22(13)15(24)11-8-18(9-11)16(25)20-17(26)21-18/h1-2,11-13H,3-10H2,(H,19,23)(H2,20,21,25,26)/t11-,13?,18-
• InChIKey: PWODFVJMMZPWJK-YIUATLGFSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopent-3-en-1-yl)-2-{4-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: N-(cyclopent-3-en-1-yl)-2-{4-[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]octane-2-carbonyl]morpholin-3-yl}acetamide
• 别名: N-3-cyclopenten-1-yl-2-(4-{[(2r,4r)-6,8-dioxo-5,7-diazaspiro[3.4]oct-2-yl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.591188
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.483045
• LogD (pH = 7.4): -1.4857653
• Log P: -1.4830098
• 摩尔折射率: 94.531 cm^3
• 极化性: 36.407753 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.19
• LOG S: -2.24
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4