(1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 377645
• 分子式: C17H23N5S2
• 平均质量: 361.52802
• 单一同位素质量: 361.13948776
• SMILES: N1([C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2)Cc1cnc(nc1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C17H23N5S2/c1-23-17-18-4-14(5-19-17)8-22-7-13-2-3-16(22)10-21(6-13)9-15-11-24-12-20-15/h4-5,11-13,16H,2-3,6-10H2,1H3/t13-,16+/m0/s1
• InChIKey: YMFFTFOBCQUHII-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-(1,3-thiazol-4-ylmethyl)-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): -0.3186946
• LogD (pH = 7.4): 1.5649024
• Log P: 2.180079
• 摩尔折射率: 101.1402 cm^3
• 极化性: 38.990158 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -1.32
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5