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

• ChemBase编号: 552862
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N(C)C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H26N4O3/c1-4-5-12-10-20(11-13(12)18(2)3)15(22)7-9-19-8-6-14(21)17-16(19)23/h6,8,12-13H,4-5,7,9-11H2,1-3H3,(H,17,21,23)/t12-,13-/m0/s1
• InChIKey: CIKJRLDZGLAUHU-STQMWFEESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.839942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.167385
• LogD (pH = 7.4): -1.6011165
• Log P: -0.33839613
• 摩尔折射率: 87.4697 cm^3
• 极化性: 33.68816 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.72
• 极化表面积: 78.41 Å^2
• 可自由旋转的化学键: 6