1,3-dimethyl-6-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 551359
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1[C@H](c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)[C@@H]1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C16H21N5O4/c1-9(2)13-17-14(25-18-13)10-6-5-7-21(10)15(23)11-8-12(22)20(4)16(24)19(11)3/h8-10H,5-7H2,1-4H3/t10-/m0/s1
• InChIKey: AHRRVQMFRYYKPV-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[(2S)-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(2S)-2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0722634
• LogD (pH = 7.4): 1.0722636
• Log P: 1.0722636
• 摩尔折射率: 90.3514 cm^3
• 极化性: 33.224022 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.14
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 3