(3S,9aR)-8-(naphthalene-1-carbonyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase编号: 540628
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-2-6-17-21(27)24-12-11-23(13-18(24)19(25)22-17)20(26)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-10,17-18H,2,6,11-13H2,1H3,(H,22,25)/t17-,18+/m0/s1
• InChIKey: ABWMLVVLHKMENK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,9aR)-8-(naphthalene-1-carbonyl)-3-propyl-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (3S,9aR)-8-(naphthalene-1-carbonyl)-3-propyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• 别名: (3S,9aR)-8-(1-naphthoyl)-3-propyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

理论计算性质

JChem

• Acid pKa: 11.243368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6785855
• LogD (pH = 7.4): 1.678531
• Log P: 1.6785862
• 摩尔折射率: 101.3099 cm^3
• 极化性: 40.038235 Å^3
• 极化表面积: 69.72 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: 2.69
• LOG S: -2.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1