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

• ChemBase编号: 376020
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCn1ncc(c1)Cl
• Canonical SMILES: Clc1cnn(c1)CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C15H24ClN5O/c1-18(2)15(22)20-9-12-3-4-14(11-20)19(8-12)5-6-21-10-13(16)7-17-21/h7,10,12,14H,3-6,8-9,11H2,1-2H3/t12-,14-/m1/s1
• InChIKey: HETLXSHTVQKULO-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-carboxamide
• IUPAC传统名: (1R,5R)-6-[2-(4-chloropyrazol-1-yl)ethyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-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): -1.0577545
• LogD (pH = 7.4): 0.5085053
• Log P: 0.78170174
• 摩尔折射率: 98.3981 cm^3
• 极化性: 33.505096 Å^3
• 极化表面积: 44.61 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: 2.09
• LOG S: -3.36
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3