5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 545872
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)c(=O)[nH]c(nc1)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C15H24N4O2/c1-9(2)12-7-19(8-13(12)18(4)5)15(21)11-6-16-10(3)17-14(11)20/h6,9,12-13H,7-8H2,1-5H3,(H,16,17,20)/t12-,13+/m0/s1
• InChIKey: YKOLSVHPKIZLNF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.738192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3271205
• LogD (pH = 7.4): -1.7645239
• Log P: -0.67132026
• 摩尔折射率: 81.1913 cm^3
• 极化性: 31.341373 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.09
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3