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

• ChemBase编号: 790876
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O4/c1-22(2)17-13-24(12-16(17)14-4-6-15(28-3)7-5-14)19(26)9-11-23-10-8-18(25)21-20(23)27/h4-8,10,16-17H,9,11-13H2,1-3H3,(H,21,25,27)/t16-,17+/m0/s1
• InChIKey: WZZCNLCCBFEQQH-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.731672
• LogD (pH = 7.4): -0.982754
• Log P: -0.040382285
• 摩尔折射率: 104.8259 cm^3
• 极化性: 40.269085 Å^3
• 极化表面积: 82.19 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: -0.06
• LOG S: -3.28
• 极化表面积: 87.64 Å^2
• 可自由旋转的化学键: 6