1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 687908
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1n(c(c(c1C)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H31N5O/c1-16-21(17(2)25(3)24-16)8-9-22(28)27-14-19-6-7-20(27)15-26(13-19)12-18-5-4-10-23-11-18/h4-5,10-11,19-20H,6-9,12-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: ADHVWISFQRWJFJ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (1S*,5R*)-3-(pyridin-3-ylmethyl)-6-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): -1.1934094
• LogD (pH = 7.4): 0.5817534
• Log P: 1.3787702
• 摩尔折射率: 122.554 cm^3
• 极化性: 42.64594 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.97
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5