(3S,9aR)-3-(cyclohexylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 701833
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CC1CCCCC1)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](CC2CCCCC2)C(=O)N2[C@@H]1CN(CC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C24H30N4O2/c29-23-22-16-27(15-18-8-4-10-20-19(18)9-5-11-25-20)12-13-28(22)24(30)21(26-23)14-17-6-2-1-3-7-17/h4-5,8-11,17,21-22H,1-3,6-7,12-16H2,(H,26,29)/t21-,22+/m0/s1
• InChIKey: NHRCXUJWDSGWKN-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-3-(cyclohexylmethyl)-8-(quinolin-5-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-3-(cyclohexylmethyl)-8-(quinolin-5-ylmethyl)-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-3-(cyclohexylmethyl)-8-(5-quinolinylmethyl)tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.372239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80661935
• LogD (pH = 7.4): 2.3737738
• Log P: 2.6471677
• 摩尔折射率: 115.0013 cm^3
• 极化性: 46.32633 Å^3
• 极化表面积: 65.54 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: 4.11
• LOG S: -1.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4