(1R,5R)-3-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772519
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(nn1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C21H32N6O/c1-6-9-26-11-16-7-8-17(26)13-27(12-16)21(28)19-10-18(23-25(19)5)20-14(2)22-24(4)15(20)3/h10,16-17H,6-9,11-13H2,1-5H3/t16-,17-/m1/s1
• InChIKey: KGPGSZGDOPGMKT-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: 1,1',3',5'-tetramethyl-5-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H,1'H-3,4'-bipyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3676261
• LogD (pH = 7.4): 0.3158075
• Log P: 1.7075027
• 摩尔折射率: 134.2636 cm^3
• 极化性: 43.272415 Å^3
• 极化表面积: 59.19 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: 0.93
• LOG S: -2.8
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4