(1R,5R)-N,N-dimethyl-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 635557
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(n2nccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H27N5O2S/c1-21(2)27(25,26)23-14-17-6-9-19(15-23)22(13-17)12-16-4-7-18(8-5-16)24-11-3-10-20-24/h3-5,7-8,10-11,17,19H,6,9,12-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: IJWIWPOMJUYGBH-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[4-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1157234
• LogD (pH = 7.4): 0.6076542
• Log P: 1.1308976
• 摩尔折射率: 107.2742 cm^3
• 极化性: 42.720753 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.64
• LOG S: -1.58
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3