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

• ChemBase编号: 338906
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3nc(sc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1scc(n1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H26N4O2S/c1-12-18(13(2)25-21-12)10-22-7-15-4-5-17(9-22)23(8-15)19(24)6-16-11-26-14(3)20-16/h11,15,17H,4-10H2,1-3H3/t15-,17+/m0/s1
• InChIKey: KLLCXAHUWXGDDP-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): -1.2159934
• LogD (pH = 7.4): 0.5496171
• Log P: 1.2562672
• 摩尔折射率: 101.9256 cm^3
• 极化性: 38.693466 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.03
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4