(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 715485
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(sc1)CC)Cc1c(onc1C)C
• Canonical SMILES: CCc1scc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2S/c1-4-18-20-15(11-26-18)8-22-7-14-5-6-16(9-22)23(19(14)24)10-17-12(2)21-25-13(17)3/h11,14,16H,4-10H2,1-3H3/t14-,16+/m0/s1
• InChIKey: WPPWZZAYOHJGAP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6948397
• LogD (pH = 7.4): 1.6136202
• Log P: 1.6561276
• 摩尔折射率: 101.695 cm^3
• 极化性: 38.69312 Å^3
• 极化表面积: 62.47 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: 1.47
• LOG S: -3.19
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5