(4aS,7aR)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 549795
• 分子式: C19H25N5O3S
• 平均质量: 403.4985
• 单一同位素质量: 403.16781069
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCn3c(ncc3)C)CCN([C@@H]2C1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)CCn1ccnc1C
• InChI: InChI=1S/C19H25N5O3S/c1-15-21-6-8-22(15)7-4-19(25)24-10-9-23(12-16-3-2-5-20-11-16)17-13-28(26,27)14-18(17)24/h2-3,5-6,8,11,17-18H,4,7,9-10,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: KTYIDRFAAFAFJE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-(pyridin-3-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3694794
• LogD (pH = 7.4): -1.5536157
• Log P: -1.3092667
• 摩尔折射率: 104.1978 cm^3
• 极化性: 41.50731 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.95
• LOG S: -1.34
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5