(4aR,7aS)-1-(cyclopropylmethyl)-4-{2-[4-(propan-2-yl)phenyl]acetyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 726704
• 分子式: C21H30N2O3S
• 平均质量: 390.5395
• 单一同位素质量: 390.19771383
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3ccc(cc3)C(C)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H30N2O3S/c1-15(2)18-7-5-16(6-8-18)11-21(24)23-10-9-22(12-17-3-4-17)19-13-27(25,26)14-20(19)23/h5-8,15,17,19-20H,3-4,9-14H2,1-2H3/t19-,20+/m1/s1
• InChIKey: UFWDIUOZJHIZOP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-{2-[4-(propan-2-yl)phenyl]acetyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(4-isopropylphenyl)acetyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-isopropylphenyl)acetyl]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): 1.4878058
• LogD (pH = 7.4): 1.8952961
• Log P: 1.9040005
• 摩尔折射率: 106.1063 cm^3
• 极化性: 42.59574 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.54
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5