2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 617026
• 分子式: C17H25ClN4O
• 平均质量: 336.8596
• 单一同位素质量: 336.17168912
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C17H25ClN4O/c1-12-16(18)10-22(19-12)11-17(23)21-8-14-4-5-15(9-21)20(7-14)6-13-2-3-13/h10,13-15H,2-9,11H2,1H3/t14-,15-/m1/s1
• InChIKey: IDVXVPFXJHXTOR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(4-chloro-3-methyl-1H-pyrazol-1-yl)acetyl]-6-(cyclopropylmethyl)-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): -1.8164364
• LogD (pH = 7.4): -0.29862112
• Log P: 1.4526966
• 摩尔折射率: 101.8714 cm^3
• 极化性: 35.306717 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4