2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 414857
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](CN(C1)CCOC)C(C)C
• Canonical SMILES: COCCN1C[C@@H]([C@H](C1)NC(=O)Cc1c(C)nc([nH]c1=O)C)C(C)C
• InChI: InChI=1S/C18H30N4O3/c1-11(2)15-9-22(6-7-25-5)10-16(15)21-17(23)8-14-12(3)19-13(4)20-18(14)24/h11,15-16H,6-10H2,1-5H3,(H,21,23)(H,19,20,24)/t15-,16+/m1/s1
• InChIKey: RUSQVJOBVLLDPU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-1-(2-methoxyethyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3R,4S)-4-isopropyl-1-(2-methoxyethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(3R*,4S*)-4-isopropyl-1-(2-methoxyethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.357024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3215146
• LogD (pH = 7.4): -1.6486021
• Log P: -0.62066954
• 摩尔折射率: 97.7064 cm^3
• 极化性: 37.564255 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.13
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7