N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 786695
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1)C
• Canonical SMILES: O=c1cc(C(=O)N[C@@H]2CCC[C@H]2OCc2ccccc2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H23N3O4/c1-21-15(11-17(23)22(2)19(21)25)18(24)20-14-9-6-10-16(14)26-12-13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10,12H2,1-2H3,(H,20,24)/t14-,16-/m1/s1
• InChIKey: CCCLWJFMSZNKNA-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.967989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2838186
• LogD (pH = 7.4): 1.283819
• Log P: 1.283819
• 摩尔折射率: 96.9254 cm^3
• 极化性: 36.918434 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.4
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 5