6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 666089
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cc(=O)n(c(=O)n1C)C)C
• InChI: InChI=1S/C14H22N4O3/c1-8(2)9-6-18(7-10(9)15)13(20)11-5-12(19)17(4)14(21)16(11)3/h5,8-10H,6-7,15H2,1-4H3/t9-,10+/m1/s1
• InChIKey: NOJKBPZUTDKTTL-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4S)-3-amino-4-(propan-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3R,4S)-3-amino-4-isopropylpyrrolidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[(3R*,4S*)-3-amino-4-isopropyl-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7568178
• LogD (pH = 7.4): -2.752788
• Log P: -0.7777735
• 摩尔折射率: 78.766 cm^3
• 极化性: 30.02296 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 0.09
• LOG S: -2.73
• 极化表面积: 90.33 Å^2
• 可自由旋转的化学键: 2