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

• ChemBase编号: 546264
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(=O)c2c(o1)cc(cc2)C
• InChI: InChI=1S/C21H26N2O3/c1-3-8-22-11-15-5-6-16(22)13-23(12-15)21(25)20-10-18(24)17-7-4-14(2)9-19(17)26-20/h4,7,9-10,15-16H,3,5-6,8,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GSQNRXKXAAMHNV-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 7-methyl-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]chromen-4-one
• 别名: 7-methyl-2-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-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): 0.10510907
• LogD (pH = 7.4): 1.8792366
• Log P: 2.747474
• 摩尔折射率: 102.3943 cm^3
• 极化性: 38.907455 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: 2.51
• LOG S: -3.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 3