(1R,5S)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 414928
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@@H]3N[C@H](C2)CC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1nc(cc1C)C)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C18H22N4O/c1-12-9-13(2)22(20-12)17-7-3-14(4-8-17)18(23)21-10-15-5-6-16(11-21)19-15/h3-4,7-9,15-16,19H,5-6,10-11H2,1-2H3/t15-,16+
• InChIKey: OVOYXRHBSKKBLQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5306848
• LogD (pH = 7.4): -0.6785729
• Log P: 1.6773915
• 摩尔折射率: 90.6695 cm^3
• 极化性: 34.88038 Å^3
• 极化表面积: 50.16 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: 2.14
• LOG S: -3.29
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2