N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 847130
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)cc1
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H23N5O3/c1-21-6-7-22-9-13(8-15(22)10-21)19-17(25)12-2-4-14(5-3-12)23-11-16(24)20-18(23)26/h2-5,13,15H,6-11H2,1H3,(H,19,25)(H,20,24,26)/t13-,15-/m0/s1
• InChIKey: CQCGBTNLCVVKAJ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

理论计算性质

JChem

• Acid pKa: 9.206298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6127763
• LogD (pH = 7.4): -1.9014792
• Log P: -1.0462067
• 摩尔折射率: 96.0015 cm^3
• 极化性: 36.727768 Å^3
• 极化表面积: 84.99 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: 5
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.95
• 极化表面积: 84.99 Å^2
• 可自由旋转的化学键: 3