(7S,9aR)-7-(4-aminobutyl)-N-benzyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide

• ChemBase编号: 501069
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(C(=O)NCc1ccccc1)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H27N5O3/c20-9-5-4-8-15-18(26)24-11-10-23(13-16(24)17(25)22-15)19(27)21-12-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13,20H2,(H,21,27)(H,22,25)/t15-,16+/m0/s1
• InChIKey: YAYALRVAQQEFLO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (7S,9aR)-7-(4-aminobutyl)-N-benzyl-6,9-dioxo-octahydro-1H-pyrazino[1,2-a]piperazine-2-carboxamide
• IUPAC传统名: (7S,9aR)-7-(4-aminobutyl)-N-benzyl-6,9-dioxo-hexahydropyrazino[1,2-a]piperazine-2-carboxamide
• 别名: (7S,9aR)-7-(4-aminobutyl)-N-benzyl-6,9-dioxooctahydro-2H-pyrazino[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.307753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.673259
• LogD (pH = 7.4): -3.2482617
• Log P: -0.8880882
• 摩尔折射率: 100.5624 cm^3
• 极化性: 39.126335 Å^3
• 极化表面积: 107.77 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: 4
• 质子供体: 3
• Log P: 0.76
• LOG S: -0.46
• 极化表面积: 107.77 Å^2
• 可自由旋转的化学键: 6