5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 626478
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cc(=O)n([nH]1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C21H26N4O2/c26-20-10-19(22-25(20)17-4-2-1-3-5-17)21(27)24-13-16-8-9-18(14-24)23(12-16)11-15-6-7-15/h1-5,10,15-16,18,22H,6-9,11-14H2/t16-,18-/m1/s1
• InChIKey: YTJOJJLDZSOLHK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-phenyl-1H-pyrazol-3-one
• 别名: 5-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 5.034513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.209694
• LogD (pH = 7.4): -0.07418113
• Log P: -0.083841965
• 摩尔折射率: 115.0503 cm^3
• 极化性: 39.861603 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 61.34 Å^2
• 可自由旋转的化学键: 4