(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 707792
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3sc(cc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H27N3OS/c1-13-4-7-18(24-13)11-22-9-16-5-6-17(22)10-21(8-16)12-19-14(2)20-23-15(19)3/h4,7,16-17H,5-6,8-12H2,1-3H3/t16-,17+/m0/s1
• InChIKey: QFEWWUYVMRBHLC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-methyl-2-thienyl)methyl]-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): -0.1007121
• LogD (pH = 7.4): 1.5057958
• Log P: 3.3105404
• 摩尔折射率: 100.2142 cm^3
• 极化性: 38.006287 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.84
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4