(4aR,7aS)-4-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxamide

• ChemBase编号: 521935
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)N(C)C)CCN([C@H]2C1)C(=O)c1cnc(cc1)N
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(nc1)N)N(C)C
• InChI: InChI=1S/C15H21N5O4S/c1-18(2)15(22)20-6-5-19(11-8-25(23,24)9-12(11)20)14(21)10-3-4-13(16)17-7-10/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H2,16,17)/t11-,12+/m0/s1
• InChIKey: XXCHTGHZKKUONO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-4-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• IUPAC传统名: (4aR,7aS)-4-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxamide
• 别名: (4aR*,7aS*)-4-[(6-amino-3-pyridinyl)carbonyl]-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3971694
• LogD (pH = 7.4): -2.2161164
• Log P: -2.213191
• 摩尔折射率: 91.5204 cm^3
• 极化性: 35.195362 Å^3
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -2.16
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 1