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

• ChemBase编号: 663318
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccnc3)C)CCN([C@@H]2C1)CC1CC1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H23N3O3S/c1-12-4-5-18-8-14(12)17(21)20-7-6-19(9-13-2-3-13)15-10-24(22,23)11-16(15)20/h4-5,8,13,15-16H,2-3,6-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: ZEPCFKVFDSZEHP-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methylpyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-(4-methylpyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-methyl-3-pyridinyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34109017
• LogD (pH = 7.4): -0.030927423
• Log P: -0.025424998
• 摩尔折射率: 90.7484 cm^3
• 极化性: 35.9952 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -2.97
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3