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

• ChemBase编号: 504278
• 分子式: C16H24ClN5O2
• 平均质量: 353.84706
• 单一同位素质量: 353.16185271
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C(=O)CCn3ncc(c3)Cl)C[C@H](C1)CC2
• Canonical SMILES: Clc1cnn(c1)CCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C16H24ClN5O2/c1-19(2)16(24)20-8-12-3-4-14(11-20)22(9-12)15(23)5-6-21-10-13(17)7-18-21/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: WPTBPOGSUZCVPJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[3-(4-chloropyrazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11844744
• LogD (pH = 7.4): 0.118462585
• Log P: 0.11846278
• 摩尔折射率: 102.7786 cm^3
• 极化性: 35.157692 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: 3
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.06
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3