1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 655785
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H21N3O4/c1-25-14-5-2-4-13(12-14)15-6-3-9-21(15)17(23)8-11-20-10-7-16(22)19-18(20)24/h2,4-5,7,10,12,15H,3,6,8-9,11H2,1H3,(H,19,22,24)
• InChIKey: VGZJXSKUYXBTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(3-methoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75613344
• LogD (pH = 7.4): 0.7542957
• Log P: 0.75615704
• 摩尔折射率: 91.5526 cm^3
• 极化性: 35.06932 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: 0.54
• LOG S: -2.17
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5