N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 555825
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C1CC1)C1CCOCC1
• Canonical SMILES: O=C(Cn1cccnc1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C18H26N4O3/c23-17(12-21-7-1-6-19-18(21)24)20-16-11-22(10-15(16)13-2-3-13)14-4-8-25-9-5-14/h1,6-7,13-16H,2-5,8-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: YVBANFHZONYOEB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(2-oxo-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.239526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.249198
• LogD (pH = 7.4): -3.0005212
• Log P: -0.8527957
• 摩尔折射率: 93.604 cm^3
• 极化性: 36.124092 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.63
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5