N-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 725327
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](NC(=O)c1nc(sc1)CN(C)C)C2
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C)C
• InChI: InChI=1S/C15H21N5O3S/c1-18(2)6-12-17-10(8-24-12)14(22)16-9-4-11-15(23)19(3)7-13(21)20(11)5-9/h8-9,11H,4-7H2,1-3H3,(H,16,22)/t9-,11-/m0/s1
• InChIKey: WWPMSKIEZSUBOU-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]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-[(dimethylamino)methyl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(dimethylamino)methyl]-N-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.385324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.452857
• LogD (pH = 7.4): -1.694859
• Log P: -1.6678126
• 摩尔折射率: 88.4825 cm^3
• 极化性: 33.837765 Å^3
• 极化表面积: 85.85 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: 5
• 质子供体: 1
• Log P: -2.22
• LOG S: -1.18
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4