1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 650526
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-26-14-3-4-16(27-2)15(11-14)13-5-8-22(12-13)18(24)7-10-21-9-6-17(23)20-19(21)25/h3-4,6,9,11,13H,5,7-8,10,12H2,1-2H3,(H,20,23,25)
• InChIKey: IIZQVLCGBJSGIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31299883
• LogD (pH = 7.4): 0.31116104
• Log P: 0.31302238
• 摩尔折射率: 98.2996 cm^3
• 极化性: 37.61321 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.38
• 极化表面积: 93.63 Å^2
• 可自由旋转的化学键: 6