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

• ChemBase编号: 364158
• 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)CCCO)C(C)C
• Canonical SMILES: OCCCN1C[C@@H]([C@H](C1)C(C)C)NC(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C18H30N4O3/c1-11(2)15-9-22(6-5-7-23)10-16(15)21-17(24)8-14-12(3)19-13(4)20-18(14)25/h11,15-16,23H,5-10H2,1-4H3,(H,21,24)(H,19,20,25)/t15-,16+/m1/s1
• InChIKey: FCKWLNOPRAMXJU-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-(3-hydroxypropyl)-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)-1-(3-hydroxypropyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(3R*,4S*)-1-(3-hydroxypropyl)-4-isopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.433841
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.03037
• LogD (pH = 7.4): -2.4486034
• Log P: -1.303029
• 摩尔折射率: 97.8206 cm^3
• 极化性: 37.493145 Å^3
• 极化表面积: 94.03 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: 3
• Log P: -0.17
• LOG S: -2.92
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7