N-(5-{[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-4-methyl-1,3-thiazol-2-yl)acetamide

• ChemBase编号: 592577
• 分子式: C14H23N5O3S2
• 平均质量: 373.49412
• 单一同位素质量: 373.12423162
• SMILES: c1(S(=O)(=O)N[C@H]2C[C@@H]3N(C2)CCN(C3)C)sc(nc1C)NC(=O)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NS(=O)(=O)c1sc(nc1C)NC(=O)C
• InChI: InChI=1S/C14H23N5O3S2/c1-9-13(23-14(15-9)16-10(2)20)24(21,22)17-11-6-12-8-18(3)4-5-19(12)7-11/h11-12,17H,4-8H2,1-3H3,(H,15,16,20)/t11-,12-/m0/s1
• InChIKey: KRLJIGCATJLHKF-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-4-methyl-1,3-thiazol-2-yl)acetamide
• IUPAC传统名: N-(5-{[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]sulfamoyl}-4-methyl-1,3-thiazol-2-yl)acetamide
• 别名: N-[4-methyl-5-({[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]amino}sulfonyl)-1,3-thiazol-2-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.579393
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6258755
• LogD (pH = 7.4): -0.94532096
• Log P: -0.715323
• 摩尔折射率: 92.7147 cm^3
• 极化性: 36.50918 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.89
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 3