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

• ChemBase编号: 593159
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(N1C[C@H]2N(C(=O)[C@@H](NC2=O)[C@H](CC)C)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)S(=O)(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H25N3O4S/c1-3-14(2)19-21(26)24-11-10-23(13-18(24)20(25)22-19)29(27,28)17-9-8-15-6-4-5-7-16(15)12-17/h4-9,12,14,18-19H,3,10-11,13H2,1-2H3,(H,22,25)/t14-,18+,19-/m0/s1
• InChIKey: XZHGBDAVQQRWTJ-KYNGSXCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.784234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7989476
• LogD (pH = 7.4): 1.7987908
• Log P: 1.7989496
• 摩尔折射率: 108.861 cm^3
• 极化性: 44.326088 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.22
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 2