methyl (3aS,6aS)-2-(1-methanesulfonylpiperidin-4-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

• ChemBase编号: 741420
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(S(=O)(=O)C)CC1)CN(C2)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H27N3O4S/c1-16-8-12-9-17(11-15(12,10-16)14(19)22-2)13-4-6-18(7-5-13)23(3,20)21/h12-13H,4-11H2,1-3H3/t12-,15-/m0/s1
• InChIKey: KOOSOVDXMQCRHO-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,6aS)-2-(1-methanesulfonylpiperidin-4-yl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
• IUPAC传统名: methyl (3aS,6aS)-2-(1-methanesulfonylpiperidin-4-yl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
• 别名: methyl (3aS*,6aS*)-2-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.8561587
• LogD (pH = 7.4): -4.511604
• Log P: -1.6583301
• 摩尔折射率: 87.7501 cm^3
• 极化性: 35.361343 Å^3
• 极化表面积: 70.16 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: 6
• 质子供体: 0
• Log P: 0.31
• LOG S: -2.29
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 3