(1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 785530
• 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(C[C@H]1CC2)Cc1nc2c(cc1)cccc2)CC1CCC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CCC1)CN(C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H27N3O/c26-22-18-9-11-20(25(22)12-16-4-3-5-16)15-24(13-18)14-19-10-8-17-6-1-2-7-21(17)23-19/h1-2,6-8,10,16,18,20H,3-5,9,11-15H2/t18-,20+/m0/s1
• InChIKey: FROPEPFIMNIEBI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(quinolin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(2-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): 1.4508221
• LogD (pH = 7.4): 2.9305594
• Log P: 3.1365848
• 摩尔折射率: 102.0875 cm^3
• 极化性: 41.46806 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