(1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 609563
• 分子式: C20H27N5S
• 平均质量: 369.52688
• 单一同位素质量: 369.19871689
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5S/c1-2-26-20-22-9-18(10-23-20)14-25-13-17-5-6-19(25)15-24(12-17)11-16-4-3-7-21-8-16/h3-4,7-10,17,19H,2,5-6,11-15H2,1H3/t17-,19+/m0/s1
• InChIKey: YJTJGKPIKZOYEW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4940518
• LogD (pH = 7.4): 1.522472
• Log P: 2.4751718
• 摩尔折射率: 109.0949 cm^3
• 极化性: 42.165905 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -0.78
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 6