(1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 508924
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3nc(COC)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-19(2)26(23,24)20-9-13-7-8-15(11-20)21(10-13)17(22)16-6-4-5-14(18-16)12-25-3/h4-6,13,15H,7-12H2,1-3H3/t13-,15+/m0/s1
• InChIKey: VEMNCVAZIIZNCG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[6-(methoxymethyl)pyridine-2-carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-{[6-(methoxymethyl)pyridin-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.47290072
• LogD (pH = 7.4): -0.47289866
• Log P: -0.47289863
• 摩尔折射率: 97.7576 cm^3
• 极化性: 38.665405 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.77
• LOG S: -1.79
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3