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

• ChemBase编号: 759079
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1[nH]c3c(c1)cccc3)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H19N3O3/c21-13-5-6-20-15(8-13)17(23)19(10-16(20)22)9-12-7-11-3-1-2-4-14(11)18-12/h1-4,7,13,15,18,21H,5-6,8-10H2/t13-,15+/m1/s1
• InChIKey: VXKOYUXYWAWFMO-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02917
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48996222
• LogD (pH = 7.4): -0.48996225
• Log P: -0.48996222
• 摩尔折射率: 84.4466 cm^3
• 极化性: 33.679844 Å^3
• 极化表面积: 76.64 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: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.68
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2