N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbenzamide

• ChemBase编号: 509602
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1cc(ccc1)C)C2)CC1CCCCC1
• Canonical SMILES: Cc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)CC1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-14-6-5-9-16(10-14)20(26)23-17-12-19-21(27)24-18(22(28)25(19)13-17)11-15-7-3-2-4-8-15/h5-6,9-10,15,17-19H,2-4,7-8,11-13H2,1H3,(H,23,26)(H,24,27)/t17-,18-,19-/m0/s1
• InChIKey: QSGYOWFCZFMSCT-FHWLQOOXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbenzamide
• IUPAC传统名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3-methylbenzamide
• 别名: N-[(3S,7S,8aS)-3-(cyclohexylmethyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 11.121465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2555797
• LogD (pH = 7.4): 2.2555077
• Log P: 2.255581
• 摩尔折射率: 106.0892 cm^3
• 极化性: 40.952087 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.7
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4