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

• ChemBase编号: 647713
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1(nc(c(c1C)C)C)CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C22H31N5O/c1-16-17(2)24-27(18(16)3)11-9-22(28)26-13-19-7-8-21(26)15-25(12-19)14-20-6-4-5-10-23-20/h4-6,10,19,21H,7-9,11-15H2,1-3H3/t19-,21+/m0/s1
• InChIKey: BLOZVDADCBXCBY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(trimethylpyrazol-1-yl)propan-1-one
• 别名: (1S*,5R*)-3-(pyridin-2-ylmethyl)-6-[3-(3,4,5-trimethyl-1H-pyrazol-1-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): -0.25035033
• LogD (pH = 7.4): 1.3257391
• Log P: 1.6063427
• 摩尔折射率: 121.9484 cm^3
• 极化性: 42.651066 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: 2.06
• LOG S: -2.44
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5