(4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxypyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 351526
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C16H21N3O4S/c20-14-2-1-5-17-15(14)16(21)19-7-6-18(8-11-3-4-11)12-9-24(22,23)10-13(12)19/h1-2,5,11-13,20H,3-4,6-10H2/t12-,13+/m1/s1
• InChIKey: AJZGLBOJXMSJRZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxypyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(3-hydroxypyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(cyclopropylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.520326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.035596125
• LogD (pH = 7.4): -0.04941017
• Log P: 0.19343862
• 摩尔折射率: 87.3161 cm^3
• 极化性: 34.88951 Å^3
• 极化表面积: 90.81 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: 1
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3