(1S,5R)-3-[3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 682423
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(c(c(c(n1)C)CC)O)c1cc(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)ccc1
• Canonical SMILES: CCc1c(C)nn(c1O)c1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H26N4O3/c1-4-18-13(2)22-25(21(18)28)16-7-5-6-14(10-16)20(27)24-11-15-8-9-17(12-24)23(3)19(15)26/h5-7,10,15,17,28H,4,8-9,11-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: ZVWBWNLHPUPWIC-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(4-ethyl-5-hydroxy-3-methylpyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(4-ethyl-5-hydroxy-3-methyl-1H-pyrazol-1-yl)benzoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 7.815022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9871887
• LogD (pH = 7.4): 1.8519548
• Log P: 1.9898124
• 摩尔折射率: 106.3041 cm^3
• 极化性: 40.70438 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.21
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3