(8R,9aS)-2-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase编号: 543976
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nn(c2c1cc(cc2)C)C)CN1C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O
• Canonical SMILES: Cn1nc(c2c1ccc(c2)C)CN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C18H22N4O3/c1-11-3-4-15-13(7-11)14(19-20(15)2)9-21-10-17(24)22-6-5-12(23)8-16(22)18(21)25/h3-4,7,12,16,23H,5-6,8-10H2,1-2H3/t12-,16+/m1/s1
• InChIKey: SZBPBGKVDSHRBG-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (8R,9aS)-2-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (8R,9aS)-2-[(1,5-dimethylindazol-3-yl)methyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• 别名: (8R*,9aS*)-2-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 15.148278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4671006
• LogD (pH = 7.4): -0.4670942
• Log P: -0.46709412
• 摩尔折射率: 103.2327 cm^3
• 极化性: 36.322784 Å^3
• 极化表面积: 78.67 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: -0.13
• LOG S: -2.89
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2