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

• ChemBase编号: 836682
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCn1ncc3c1cccc3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCCn1ncc2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c23-14-6-9-21-16(10-14)18(25)20(12-17(21)24)7-3-8-22-15-5-2-1-4-13(15)11-19-22/h1-2,4-5,11,14,16,23H,3,6-10,12H2/t14-,16+/m1/s1
• InChIKey: TXADKHITHQYCSM-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92479354
• LogD (pH = 7.4): -0.9247801
• Log P: -0.9247799
• 摩尔折射率: 103.0555 cm^3
• 极化性: 36.480934 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.15
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4