N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

• ChemBase编号: 561361
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1nc3c(s1)CCCC3)C2
• Canonical SMILES: O=C1N(C)CC(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H20N4O3S/c1-19-8-13(21)20-7-9(6-11(20)16(19)23)17-14(22)15-18-10-4-2-3-5-12(10)24-15/h9,11H,2-8H2,1H3,(H,17,22)/t9-,11-/m0/s1
• InChIKey: GNDDIJYUTIWODJ-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide
• 别名: N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.842994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23207277
• LogD (pH = 7.4): -0.23207311
• Log P: -0.23207171
• 摩尔折射率: 87.4585 cm^3
• 极化性: 33.278034 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2