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

• ChemBase编号: 577528
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)N(C)C)C[C@@H](C2)CC3)c(n(c(c1)C)CC)C
• Canonical SMILES: CCn1c(C)cc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C18H30N4O3S/c1-6-21-13(2)9-17(14(21)3)18(23)22-11-15-7-8-16(22)12-20(10-15)26(24,25)19(4)5/h9,15-16H,6-8,10-12H2,1-5H3/t15-,16+/m0/s1
• InChIKey: UNGXVXIMHBGIOA-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46116406
• LogD (pH = 7.4): 0.4611656
• Log P: 0.46116564
• 摩尔折射率: 103.9451 cm^3
• 极化性: 39.99314 Å^3
• 极化表面积: 65.86 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: 3
• 质子供体: 0
• Log P: -0.19
• LOG S: -3.14
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 2