(1R,5R)-N,N-dimethyl-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 532689
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)c2oc(cc2)CSC)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3S/c1-18(2)17(22)19-8-12-4-5-13(10-19)20(9-12)16(21)15-7-6-14(23-15)11-24-3/h6-7,12-13H,4-5,8-11H2,1-3H3/t12-,13+/m0/s1
• InChIKey: YOQGFVYEZQOCGF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{5-[(methylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7245136
• LogD (pH = 7.4): 0.72451407
• Log P: 0.72451407
• 摩尔折射率: 95.4605 cm^3
• 极化性: 36.12506 Å^3
• 极化表面积: 57.0 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.88
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3