1-{2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 730814
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CNC(=O)N(C)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CN(C(=O)NCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C18H27N5O4/c1-11-15(12(2)27-20-11)10-23-14-6-5-13(17(23)25)8-22(9-14)16(24)7-19-18(26)21(3)4/h13-14H,5-10H2,1-4H3,(H,19,26)/t13-,14+/m0/s1
• InChIKey: QOPJBKZPTMNSJW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-(2-{(1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl}-2-oxoethyl)-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.227977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3968357
• LogD (pH = 7.4): -1.3967937
• Log P: -1.3967931
• 摩尔折射率: 98.8734 cm^3
• 极化性: 37.20648 Å^3
• 极化表面积: 98.99 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: 1
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 98.99 Å^2
• 可自由旋转的化学键: 4