2-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 677712
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)Cn2nccc2C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cn1nccc1C
• InChI: InChI=1S/C19H25N5O/c1-15-6-8-21-24(15)14-19(25)23-12-17-4-5-18(23)13-22(11-17)10-16-3-2-7-20-9-16/h2-3,6-9,17-18H,4-5,10-14H2,1H3/t17-,18+/m0/s1
• InChIKey: ZDGQZLMJJPBMJT-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8580238
• LogD (pH = 7.4): -0.08989049
• Log P: 0.64306647
• 摩尔折射率: 108.1385 cm^3
• 极化性: 37.283596 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4