1-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 732243
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-10-6-11(2)21(17(23)19-10)9-16(22)20-7-13(14(18)8-20)15-5-4-12(3)24-15/h4-6,13-14H,7-9,18H2,1-3H3/t13-,14-/m0/s1
• InChIKey: DDIALFUZAAVYPU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-2-oxoethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.205124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5424075
• LogD (pH = 7.4): -2.0723975
• Log P: -0.71686447
• 摩尔折射率: 90.3329 cm^3
• 极化性: 34.06354 Å^3
• 极化表面积: 92.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.95
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 3