(8R,9aS)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 437911
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1nc3c(s1)CCCC3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N3O3S/c20-10-5-6-19-12(7-10)16(22)18(9-15(19)21)8-14-17-11-3-1-2-4-13(11)23-14/h10,12,20H,1-9H2/t10-,12+/m1/s1
• InChIKey: PFIZATREALLVLG-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-8-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31856236
• LogD (pH = 7.4): -0.31816164
• Log P: -0.31815654
• 摩尔折射率: 85.0145 cm^3
• 极化性: 32.83813 Å^3
• 极化表面积: 73.74 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: -0.21
• LOG S: -2.77
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2