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

• ChemBase编号: 639135
• 分子式: C18H21N5O3S
• 平均质量: 387.45604
• 单一同位素质量: 387.13651056
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(ncc3)N)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C18H21N5O3S/c19-17-9-13(4-6-21-17)18(24)23-8-7-22(10-14-3-1-2-5-20-14)15-11-27(25,26)12-16(15)23/h1-6,9,15-16H,7-8,10-12H2,(H2,19,21)/t15-,16+/m1/s1
• InChIKey: CDTODAZUKZWIHD-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.106809
• LogD (pH = 7.4): -0.96764576
• Log P: -0.9656195
• 摩尔折射率: 100.7126 cm^3
• 极化性: 39.27973 Å^3
• 极化表面积: 109.49 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: -1.24
• LOG S: -0.98
• 极化表面积: 109.49 Å^2
• 可自由旋转的化学键: 3