(1S,5R)-6-(cyclopropylmethyl)-3-(8-fluoroquinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 709097
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3nc4c(F)cccc4cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H22FN3O2/c22-17-3-1-2-14-7-9-18(23-19(14)17)21(27)24-11-15-6-8-16(12-24)25(20(15)26)10-13-4-5-13/h1-3,7,9,13,15-16H,4-6,8,10-12H2/t15-,16+/m0/s1
• InChIKey: RYICYSBLIIRULW-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-(8-fluoroquinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-(8-fluoroquinoline-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[(8-fluoro-2-quinolinyl)carbonyl]-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): 2.4956915
• LogD (pH = 7.4): 2.4956923
• Log P: 2.4956923
• 摩尔折射率: 98.1822 cm^3
• 极化性: 38.72616 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: 1.43
• LOG S: -3.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3