(1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 837279
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)c2c(SC)cccc2)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O2S/c1-19(2)18(23)20-10-13-8-9-14(12-20)21(11-13)17(22)15-6-4-5-7-16(15)24-3/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RFRGFVUSCVZDPB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[2-(methylsulfanyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[2-(methylthio)benzoyl]-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): 1.6573614
• LogD (pH = 7.4): 1.657362
• Log P: 1.6573621
• 摩尔折射率: 98.3015 cm^3
• 极化性: 37.357735 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2