(1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 360797
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c4c(ncc3)cccc4)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C22H27N3O/c26-22-18-8-9-19(25(22)12-16-4-3-5-16)15-24(14-18)13-17-10-11-23-21-7-2-1-6-20(17)21/h1-2,6-7,10-11,16,18-19H,3-5,8-9,12-15H2/t18-,19+/m0/s1
• InChIKey: CILNQAQXGYBOQX-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-quinolinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.22140823
• LogD (pH = 7.4): 1.9817251
• Log P: 3.0551128
• 摩尔折射率: 102.6097 cm^3
• 极化性: 41.46765 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.9
• LOG S: -4.22
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4