(1S,5R)-6-(cyclopropylmethyl)-3-(quinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 627683
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc4c(cc3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H23N3O2/c25-20-16-7-9-17(24(20)11-14-5-6-14)13-23(12-16)21(26)19-10-8-15-3-1-2-4-18(15)22-19/h1-4,8,10,14,16-17H,5-7,9,11-13H2/t16-,17+/m0/s1
• InChIKey: UHXPSONOISFLNW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(2-quinolinylcarbonyl)-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): 2.3529856
• LogD (pH = 7.4): 2.3529902
• Log P: 2.3529902
• 摩尔折射率: 97.9658 cm^3
• 极化性: 39.061264 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3