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

• ChemBase编号: 605101
• 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)c3cc4c(nc3)cccc4)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1cnc2c(c1)cccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H23N3O2/c25-20(17-9-15-3-1-2-4-19(15)22-10-17)23-12-16-7-8-18(13-23)24(21(16)26)11-14-5-6-14/h1-4,9-10,14,16,18H,5-8,11-13H2/t16-,18+/m0/s1
• InChIKey: HNWYBUGOYKWHNN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(quinoline-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-(3-quinolinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9657922
• LogD (pH = 7.4): 1.9671229
• Log P: 1.96714
• 摩尔折射率: 98.3378 cm^3
• 极化性: 39.056812 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.11
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3