4-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 375475
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)c(cc1)C)N
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H27N3O3S/c1-3-8-20-10-14-5-6-15(20)12-21(11-14)18(22)17-9-16(25(19,23)24)7-4-13(17)2/h4,7,9,14-15H,3,5-6,8,10-12H2,1-2H3,(H2,19,23,24)/t14-,15-/m1/s1
• InChIKey: VFDZJGYKMLILPR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-3-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
• 别名: 4-methyl-3-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.205544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3919623
• LogD (pH = 7.4): 0.28720328
• Log P: 1.456942
• 摩尔折射率: 99.273 cm^3
• 极化性: 38.699047 Å^3
• 极化表面积: 83.71 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: 1
• Log P: 1.17
• LOG S: -2.86
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 4