(1R,5R)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 390915
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3c(ncc3)CC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H29N5O3S/c1-4-16-18-8-10-20(16)9-7-17(23)22-12-14-5-6-15(22)13-21(11-14)26(24,25)19(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QFBIEHQBQUNQOM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-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): -1.6060618
• LogD (pH = 7.4): -0.80904543
• Log P: -0.61210537
• 摩尔折射率: 99.6885 cm^3
• 极化性: 39.48973 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: -0.84
• LOG S: -2.59
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4