N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 519001
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(n(nc1)c1ccccc1)CCC)C2)CCC
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cnn(c1CCC)c1ccccc1
• InChI: InChI=1S/C23H29N5O3/c1-3-8-18-23(31)27-14-15(12-20(27)22(30)26-18)25-21(29)17-13-24-28(19(17)9-4-2)16-10-6-5-7-11-16/h5-7,10-11,13,15,18,20H,3-4,8-9,12,14H2,1-2H3,(H,25,29)(H,26,30)/t15-,18-,20-/m0/s1
• InChIKey: ZCUSHAAAVMZQPB-QSFXBCCZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-phenyl-5-propylpyrazole-4-carboxamide
• 别名: N-[(3S,7S,8aS)-1,4-dioxo-3-propyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.839917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8376123
• LogD (pH = 7.4): 1.8374913
• Log P: 1.8376311
• 摩尔折射率: 117.135 cm^3
• 极化性: 45.077377 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.0
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3