(3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

• ChemBase编号: 325180
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)O[C@@H]2C1)CCc1ncccc1)N(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1CCc1ccccn1)CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-16(2)23(20,21)17-9-12-13(10-17)22-14(19)18(12)8-6-11-5-3-4-7-15-11/h3-5,7,12-13H,6,8-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: UIYIXCIPHUIKQN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• IUPAC传统名: (3aS,6aR)-N,N-dimethyl-2-oxo-3-[2-(pyridin-2-yl)ethyl]-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-sulfonamide
• 别名: (3aS*,6aR*)-N,N-dimethyl-2-oxo-3-[2-(2-pyridinyl)ethyl]hexahydro-5H-pyrrolo[3,4-d][1,3]oxazole-5-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67397004
• LogD (pH = 7.4): -0.6305845
• Log P: -0.6300001
• 摩尔折射率: 82.3776 cm^3
• 极化性: 33.38346 Å^3
• 极化表面积: 83.05 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: 7
• 质子供体: 0
• Log P: 0.16
• LOG S: -1.88
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3