(1S,5R)-6-(2-methoxyethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 505029
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1c(csc1CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1ccccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H27N3OS/c1-24-10-9-23-12-16-7-8-18(23)13-22(11-16)14-20-21-19(15-25-20)17-5-3-2-4-6-17/h2-6,15-16,18H,7-14H2,1H3/t16-,18+/m0/s1
• InChIKey: ZOIOCJOJAVNXPI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): -0.02704316
• LogD (pH = 7.4): 1.7179209
• Log P: 3.0499077
• 摩尔折射率: 102.8153 cm^3
• 极化性: 41.61539 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.62
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6