(4aS,7aR)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 696388
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(=O)[nH][nH]3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: O=c1[nH][nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C16H19N5O4S/c22-15-7-12(18-19-15)16(23)21-6-5-20(8-11-3-1-2-4-17-11)13-9-26(24,25)10-14(13)21/h1-4,7,13-14H,5-6,8-10H2,(H2,18,19,22)/t13-,14+/m1/s1
• InChIKey: DVVNHQYNUIKFLE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-oxo-2,5-dihydro-1H-pyrazole-3-carbonyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-oxo-1,2-dihydropyrazole-3-carbonyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 5-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.0072193
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.943036
• LogD (pH = 7.4): -3.5264826
• Log P: -2.7119014
• 摩尔折射率: 103.4883 cm^3
• 极化性: 36.62758 Å^3
• 极化表面积: 111.71 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: 6
• 质子供体: 2
• Log P: -1.92
• LOG S: -0.32
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 3