2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-methyl-4H-chromen-4-one

• ChemBase编号: 435685
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C22H26N2O3/c1-14-2-7-18-19(25)9-21(27-20(18)8-14)22(26)24-12-16-5-6-17(13-24)23(11-16)10-15-3-4-15/h2,7-9,15-17H,3-6,10-13H2,1H3/t16-,17-/m1/s1
• InChIKey: LGJPXUNURACGFK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-methyl-4H-chromen-4-one
• IUPAC传统名: 2-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-7-methylchromen-4-one
• 别名: 2-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-7-methyl-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.253879
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.120186664
• LogD (pH = 7.4): 1.647398
• Log P: 2.648721
• 摩尔折射率: 105.0637 cm^3
• 极化性: 40.021137 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.88
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3