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

• ChemBase编号: 315688
• 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)C(C)C)CN(C(=O)c1c3c(ccc1)cccc3)CC2
• Canonical SMILES: O=C1N[C@@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-13(2)18-21(27)24-11-10-23(12-17(24)19(25)22-18)20(26)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,13,17-18H,10-12H2,1-2H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: TVODVLOLWPTLSZ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.207082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5989896
• LogD (pH = 7.4): 1.5989305
• Log P: 1.5989904
• 摩尔折射率: 101.1805 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -1.97
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1