(1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 759427
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23F2N3O/c23-17-9-20(24)21(25-10-17)22(28)27-12-14-5-6-18(27)13-26(11-14)19-7-15-3-1-2-4-16(15)8-19/h1-4,9-10,14,18-19H,5-8,11-13H2/t14-,18+/m0/s1
• InChIKey: GEQJLWOAMMTSLN-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3,5-difluoropyridin-2-yl)carbonyl]-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.114021316
• LogD (pH = 7.4): 1.7560244
• Log P: 3.2548156
• 摩尔折射率: 103.0526 cm^3
• 极化性: 38.81584 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2