(1R,5R)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 790978
• 分子式: C18H27ClN4O
• 平均质量: 350.88618
• 单一同位素质量: 350.18733918
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nn(c(c1Cl)C)C)C
• InChI: InChI=1S/C18H27ClN4O/c1-12(2)7-8-22-9-14-5-6-15(22)11-23(10-14)18(24)17-16(19)13(3)21(4)20-17/h7,14-15H,5-6,8-11H2,1-4H3/t14-,15-/m1/s1
• InChIKey: LDLCXTKYVGKNAU-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14205258
• LogD (pH = 7.4): 1.9117639
• Log P: 2.6670065
• 摩尔折射率: 110.4054 cm^3
• 极化性: 37.349346 Å^3
• 极化表面积: 41.37 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: 2.64
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3