(3aR,6aR)-2-methanesulfonyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 552434
• 分子式: C16H29N3O4S
• 平均质量: 359.48416
• 单一同位素质量: 359.18787742
• SMILES: [C@]12(C(=O)N(CCC3CCOCC3)C)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: CN(C(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)CCC1CCOCC1
• InChI: InChI=1S/C16H29N3O4S/c1-18(6-3-13-4-7-23-8-5-13)15(20)16-11-17-9-14(16)10-19(12-16)24(2,21)22/h13-14,17H,3-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: KFWZKMVEPZLRFK-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-N-methyl-N-[2-(oxan-4-yl)ethyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-methyl-2-(methylsulfonyl)-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0185943
• LogD (pH = 7.4): -4.6115236
• Log P: -1.7852669
• 摩尔折射率: 91.8223 cm^3
• 极化性: 36.817608 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.4
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4