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

• ChemBase编号: 650709
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c([nH]cc3)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(c1cc[nH]c1C)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H24N4O3S/c1-11-14(6-7-16-11)15(20)19-9-12-4-5-13(19)10-18(8-12)23(21,22)17(2)3/h6-7,12-13,16H,4-5,8-10H2,1-3H3/t12-,13+/m0/s1
• InChIKey: MAKWXAHAXAPLDU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31888118
• LogD (pH = 7.4): -0.31887975
• Log P: -0.31887972
• 摩尔折射率: 89.1501 cm^3
• 极化性: 34.64852 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.59
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 1