(1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 569648
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c(OC)cccc2cc1)CC1CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-28-21-7-3-6-17-8-10-19(24-22(17)21)14-25-13-18-9-11-20(15-25)26(23(18)27)12-16-4-2-5-16/h3,6-8,10,16,18,20H,2,4-5,9,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: IXEPMJGCAKRTGT-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5175158
• LogD (pH = 7.4): 2.8470562
• Log P: 2.9789135
• 摩尔折射率: 108.5507 cm^3
• 极化性: 43.967182 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5