(1S,5R)-6-(3,5-difluoropyridine-2-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 505712
• 分子式: C19H20F2N4O
• 平均质量: 358.3851064
• 单一同位素质量: 358.16051772
• SMILES: N1(C(=O)c2ncc(cc2F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H20F2N4O/c20-15-6-17(21)18(23-8-15)19(26)25-11-14-3-4-16(25)12-24(10-14)9-13-2-1-5-22-7-13/h1-2,5-8,14,16H,3-4,9-12H2/t14-,16+/m0/s1
• InChIKey: NPWCFSFCFIPSCY-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5258657
• LogD (pH = 7.4): 1.1776255
• Log P: 1.6488265
• 摩尔折射率: 93.1609 cm^3
• 极化性: 35.154785 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -1.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3