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

• ChemBase编号: 521821
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3nnn(c3)CCN)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C15H24N6O3S/c16-3-4-20-8-12(17-18-20)15(22)21-6-5-19(7-11-1-2-11)13-9-25(23,24)10-14(13)21/h8,11,13-14H,1-7,9-10,16H2/t13-,14+/m1/s1
• InChIKey: FIMOBJDAJLHDMM-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9144278
• LogD (pH = 7.4): -3.8613572
• Log P: -1.6853232
• 摩尔折射率: 102.7023 cm^3
• 极化性: 36.276962 Å^3
• 极化表面积: 114.42 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: 7
• 质子供体: 1
• Log P: -2.57
• LOG S: -1.0
• 极化表面积: 114.42 Å^2
• 可自由旋转的化学键: 5