5-{2-[(3R,4S)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 400806
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(C(=O)Cc2c(=O)[nH]c(nc2)C)C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: Cc1ncc(c(=O)[nH]1)CC(=O)N1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H26N4O2/c1-10(2)13-8-20(9-14(13)19(4)5)15(21)6-12-7-17-11(3)18-16(12)22/h7,10,13-14H,6,8-9H2,1-5H3,(H,17,18,22)/t13-,14+/m1/s1
• InChIKey: RWZYUHGIFHPUFJ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3988636
• LogD (pH = 7.4): -1.837212
• Log P: -0.66761273
• 摩尔折射率: 85.7405 cm^3
• 极化性: 33.179024 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.03
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4