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

• ChemBase编号: 358762
• 分子式: C19H21N3O5S
• 平均质量: 403.45214
• 单一同位素质量: 403.12019179
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](O)C)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1N[C@@H]([C@H](O)C)C(=O)N2[C@@H]1CN(CC2)S(=O)(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O5S/c1-12(23)17-19(25)22-10-9-21(11-15(22)18(24)20-17)28(26,27)16-8-4-6-13-5-2-3-7-14(13)16/h2-8,12,15,17,23H,9-11H2,1H3,(H,20,24)/t12-,15-,17+/m1/s1
• InChIKey: GMKAJMTVBCIIDM-VMGRFDJRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.421696
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16345385
• LogD (pH = 7.4): -0.16381507
• Log P: -0.16344924
• 摩尔折射率: 101.2269 cm^3
• 极化性: 41.296616 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: 1.5
• LOG S: -0.76
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 2