(1R,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 442084
• 分子式: C14H24ClN5O2S
• 平均质量: 361.89066
• 单一同位素质量: 361.13392371
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCn1ncc(c1)Cl)N(C)C
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H24ClN5O2S/c1-17(2)23(21,22)20-9-12-3-4-14(11-20)18(8-12)5-6-19-10-13(15)7-16-19/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: CPMILBZEKICEOJ-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-N,N-dimethyl-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): -1.2369899
• LogD (pH = 7.4): 0.040452503
• Log P: 0.15423168
• 摩尔折射率: 102.0971 cm^3
• 极化性: 36.191868 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: 0.46
• LOG S: -1.22
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3