(1R,5R)-6-[4-(1H-imidazol-1-yl)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 411840
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCCn3cncc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)CCCn1cncc1
• InChI: InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-14-5-6-15(12-20)21(11-14)16(22)4-3-8-19-9-7-17-13-19/h7,9,13-15H,3-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: FCVUNIFKZIFCEY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[4-(1H-imidazol-1-yl)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[4-(imidazol-1-yl)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[4-(1H-imidazol-1-yl)butanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6799109
• LogD (pH = 7.4): -1.2157431
• Log P: -1.1470448
• 摩尔折射率: 95.3759 cm^3
• 极化性: 37.73276 Å^3
• 极化表面积: 78.75 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: 4
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.15
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4