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

• ChemBase编号: 853482
• 分子式: C18H19N3O5S
• 平均质量: 389.42556
• 单一同位素质量: 389.10454172
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@H](NC2=O)CO)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: OC[C@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H19N3O5S/c22-11-15-18(24)21-8-7-20(10-16(21)17(23)19-15)27(25,26)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9,15-16,22H,7-8,10-11H2,(H,19,23)/t15-,16-/m1/s1
• InChIKey: BYYAZXQSEDBLAI-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.276148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5800307
• LogD (pH = 7.4): -0.58053565
• Log P: -0.58002424
• 摩尔折射率: 96.8081 cm^3
• 极化性: 39.458237 Å^3
• 极化表面积: 107.02 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: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -0.82
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2