6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 657781
• 分子式: C12H16N4O3
• 平均质量: 264.28044
• 单一同位素质量: 264.12224039
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H16N4O3/c13-8-5-16(4-7(8)6-1-2-6)11(18)9-3-10(17)15-12(19)14-9/h3,6-8H,1-2,4-5,13H2,(H2,14,15,17,19)/t7-,8+/m1/s1
• InChIKey: IQYOYRWGDRNTCC-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.709816
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6653295
• LogD (pH = 7.4): -3.659192
• Log P: -2.6178799
• 摩尔折射率: 67.1704 cm^3
• 极化性: 25.65432 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.52
• LOG S: -1.14
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 2