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

• ChemBase编号: 590063
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N12[C@H](C(=O)N(CC1=O)CCn1ccc3c1cccc3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c22-14-6-8-21-16(11-14)18(24)20(12-17(21)23)10-9-19-7-5-13-3-1-2-4-15(13)19/h1-5,7,14,16,22H,6,8-12H2/t14-,16+/m1/s1
• InChIKey: CQCGKUFUKUAWHA-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148288
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.10903954
• LogD (pH = 7.4): -0.109039545
• Log P: -0.10903954
• 摩尔折射率: 88.9422 cm^3
• 极化性: 35.522194 Å^3
• 极化表面积: 65.78 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: 3
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.22
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3