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

• ChemBase编号: 491504
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)CC)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: CC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O4S/c1-2-15-19(24)22-11-10-21(12-16(22)18(23)20-15)27(25,26)17-9-5-7-13-6-3-4-8-14(13)17/h3-9,15-16H,2,10-12H2,1H3,(H,20,23)/t15-,16+/m0/s1
• InChIKey: LVJZMIGKVNNSEB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.820037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9894062
• LogD (pH = 7.4): 0.98926187
• Log P: 0.9894081
• 摩尔折射率: 99.7884 cm^3
• 极化性: 40.653408 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -0.96
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1