4,6-dimethyl-1-{3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 587954
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H29N3O2/c1-13-8-14(2)21(17(24)20-13)7-6-16(23)22-12-19(5)10-15(22)9-18(3,4)11-19/h8,15H,6-7,9-12H2,1-5H3/t15-,19-/m1/s1
• InChIKey: PEPGSYMSPOMDPS-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-{3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-{3-oxo-3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propyl}pyrimidin-2-one
• 别名: 4,6-dimethyl-1-{3-oxo-3-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]propyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6020309
• LogD (pH = 7.4): 1.6020318
• Log P: 1.6020318
• 摩尔折射率: 95.2457 cm^3
• 极化性: 36.4428 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3