(1S,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 429656
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-3-10-26-15(2)19(11-23-26)21(28)24-12-16-7-8-18(14-24)25(20(16)27)13-17-6-4-5-9-22-17/h4-6,9,11,16,18H,3,7-8,10,12-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: YBWZZISWVXGBFN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1062157
• LogD (pH = 7.4): 1.1237044
• Log P: 1.1239324
• 摩尔折射率: 117.7337 cm^3
• 极化性: 40.37694 Å^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -2.21