(4aS,7aR)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 383450
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(cc3)C(C)(C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C19H29N3O3S/c1-19(2,3)21-7-6-15(11-21)18(23)22-9-8-20(10-14-4-5-14)16-12-26(24,25)13-17(16)22/h6-7,11,14,16-17H,4-5,8-10,12-13H2,1-3H3/t16-,17+/m1/s1
• InChIKey: LAIKUTGPVBBVRL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(cyclopropylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(1-tert-butylpyrrole-3-carbonyl)-4-(cyclopropylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(cyclopropylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68649334
• LogD (pH = 7.4): 1.029627
• Log P: 1.0363458
• 摩尔折射率: 101.3252 cm^3
• 极化性: 40.110443 Å^3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.68
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4