(1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 821307
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: N1(C(=O)c2c(nccc2)SC)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1
• Canonical SMILES: CSc1ncccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3OS/c1-27-20-19(3-2-10-23-20)21(26)25-13-16-6-9-18(25)14-24(12-16)11-15-4-7-17(22)8-5-15/h2-5,7-8,10,16,18H,6,9,11-14H2,1H3/t16-,18+/m0/s1
• InChIKey: NMJZALSFHKPUKP-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-fluorophenyl)methyl]-6-[2-(methylsulfanyl)pyridine-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-fluorobenzyl)-6-{[2-(methylthio)pyridin-3-yl]carbonyl}-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): 1.5152774
• LogD (pH = 7.4): 3.1744037
• Log P: 3.5606213
• 摩尔折射率: 108.5458 cm^3
• 极化性: 41.21575 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.32
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4