(3aR,6aR)-N-(cyclohex-1-en-1-ylmethyl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 394317
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: [C@@]12(CN(S(=O)(=O)C)C[C@H]1CNC2)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NCC1=CCCCC1
• InChI: InChI=1S/C15H25N3O3S/c1-22(20,21)18-9-13-8-16-10-15(13,11-18)14(19)17-7-12-5-3-2-4-6-12/h5,13,16H,2-4,6-11H2,1H3,(H,17,19)/t13-,15-/m1/s1
• InChIKey: LMRDYTQNAARUDB-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-(cyclohex-1-en-1-ylmethyl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-(cyclohex-1-en-1-ylmethyl)-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(cyclohex-1-en-1-ylmethyl)-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.255109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.2440214
• LogD (pH = 7.4): -3.837157
• Log P: -1.0106872
• 摩尔折射率: 85.4721 cm^3
• 极化性: 34.012028 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.97
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3