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

• ChemBase编号: 692093
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2c(nc(nc2)C)c2ccccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-3-11-26-18-10-9-17(21(26)27)13-25(14-18)22(28)19-12-23-15(2)24-20(19)16-7-5-4-6-8-16/h4-8,12,17-18H,3,9-11,13-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: XKKYCIFJNFUUPQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4608545
• LogD (pH = 7.4): 2.4610143
• Log P: 2.4610164
• 摩尔折射率: 107.8 cm^3
• 极化性: 42.258717 Å^3
• 极化表面积: 66.4 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: 1.09
• LOG S: -2.89
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4