(1S,5R)-6-methyl-3-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 524358
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C19H26N6O2/c1-11-17(12(2)23(4)20-11)15-8-16(24(5)21-15)19(27)25-9-13-6-7-14(10-25)22(3)18(13)26/h8,13-14H,6-7,9-10H2,1-5H3/t13-,14+/m0/s1
• InChIKey: OPFQUOQWILYKGQ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazol-5-yl)carbonyl]-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): 0.16761005
• LogD (pH = 7.4): 0.16862348
• Log P: 0.16863641
• 摩尔折射率: 124.6642 cm^3
• 极化性: 39.287148 Å^3
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -1.12
• LOG S: -2.25
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 2