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

• ChemBase编号: 751889
• 分子式: C23H29N5O4
• 平均质量: 439.50746
• 单一同位素质量: 439.22195443
• SMILES: c1(n(nc(c1)C(C)(C)C)C)C(=O)N[C@@H]1CN2C(=O)[C@@H](NC(=O)[C@@H]2C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C23H29N5O4/c1-23(2,3)19-11-17(27(4)26-19)20(30)24-14-10-18-21(31)25-16(22(32)28(18)12-14)9-13-5-7-15(29)8-6-13/h5-8,11,14,16,18,29H,9-10,12H2,1-4H3,(H,24,30)(H,25,31)/t14-,16-,18-/m0/s1
• InChIKey: DWMLBTDSBTYUIJ-ZVZYQTTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-tert-butyl-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-5-tert-butyl-2-methylpyrazole-3-carboxamide
• 别名: 3-tert-butyl-N-[(3S,7S,8aS)-3-(4-hydroxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.472552
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2494924
• LogD (pH = 7.4): 1.2459859
• Log P: 1.249598
• 摩尔折射率: 129.0483 cm^3
• 极化性: 44.973026 Å^3
• 极化表面积: 116.56 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: 6
• 质子供体: 3
• Log P: 1.41
• LOG S: -3.65
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 5