(1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 617621
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@@H]3C(=O)N[C@@H](C2)CCC3)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1C[C@H]2CCC[C@H](C1)C(=O)N2)C
• InChI: InChI=1S/C20H24N4O2/c1-13-10-14(2)24(22-13)18-8-6-15(7-9-18)20(26)23-11-16-4-3-5-17(12-23)21-19(16)25/h6-10,16-17H,3-5,11-12H2,1-2H3,(H,21,25)/t16-,17-/m1/s1
• InChIKey: SLRWBAZKBBRYPI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.000633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6652358
• LogD (pH = 7.4): 1.666534
• Log P: 1.6665506
• 摩尔折射率: 100.2817 cm^3
• 极化性: 38.245697 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2