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

• ChemBase编号: 609637
• 分子式: C17H28N4O3S
• 平均质量: 368.49422
• 单一同位素质量: 368.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3n(ccc3)C(C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cccn1C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H28N4O3S/c1-13(2)20-9-5-6-16(20)17(22)21-11-14-7-8-15(21)12-19(10-14)25(23,24)18(3)4/h5-6,9,13-15H,7-8,10-12H2,1-4H3/t14-,15+/m0/s1
• InChIKey: HWAULOXZTUNGBV-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[1-(propan-2-yl)-1H-pyrrole-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(1-isopropylpyrrole-2-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(1-isopropyl-1H-pyrrol-2-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): 0.3986176
• LogD (pH = 7.4): 0.39861912
• Log P: 0.39861915
• 摩尔折射率: 97.942 cm^3
• 极化性: 38.310215 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: -1.13
• LOG S: -2.23
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 2