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

• ChemBase编号: 352324
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1c3c(nccc3)ccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H27N5O2/c22-9-2-1-7-18-21(28)26-12-11-25(14-19(26)20(27)24-18)13-15-5-3-8-17-16(15)6-4-10-23-17/h3-6,8,10,18-19H,1-2,7,9,11-14,22H2,(H,24,27)/t18-,19+/m0/s1
• InChIKey: JRJAPKDRIGXGFS-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.396496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.47322
• LogD (pH = 7.4): -2.4822383
• Log P: 0.182193
• 摩尔折射率: 106.6391 cm^3
• 极化性: 43.05283 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: 0.48
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6