(3R,9aR)-3-(propan-2-yl)-8-(quinolin-6-ylmethyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 728074
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cc3c(nccc3)cc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H24N4O2/c1-13(2)18-20(26)24-9-8-23(12-17(24)19(25)22-18)11-14-5-6-16-15(10-14)4-3-7-21-16/h3-7,10,13,17-18H,8-9,11-12H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: NPORBVYTBIFEOD-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.287722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14194995
• LogD (pH = 7.4): 1.255337
• Log P: 1.4105726
• 摩尔折射率: 98.3225 cm^3
• 极化性: 39.683044 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -0.79
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 2