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

• ChemBase编号: 573719
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: N1(C(=O)[C@@H]2CN(c3c4c(ncc3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)c1ccnc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c24-20-15-7-8-16(23(20)11-14-5-6-14)13-22(12-15)19-9-10-21-18-4-2-1-3-17(18)19/h1-4,9-10,14-16H,5-8,11-13H2/t15-,16+/m0/s1
• InChIKey: ALGQAGMMWXUWRE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinolin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinolin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(4-quinolinyl)-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): 1.461636
• LogD (pH = 7.4): 2.1350262
• Log P: 2.7771914
• 摩尔折射率: 93.8946 cm^3
• 极化性: 37.373566 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3