N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 566049
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cn1c(=O)nccc1)C1CC1)C1CCCC1
• Canonical SMILES: O=C(Cn1cccnc1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C18H26N4O2/c23-17(12-21-9-3-8-19-18(21)24)20-16-11-22(14-4-1-2-5-14)10-15(16)13-6-7-13/h3,8-9,13-16H,1-2,4-7,10-12H2,(H,20,23)/t15-,16+/m1/s1
• InChIKey: OJRYLHHWANWNNR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.335453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8861368
• LogD (pH = 7.4): -1.7619063
• Log P: 0.54072005
• 摩尔折射率: 91.5417 cm^3
• 极化性: 35.408833 Å^3
• 极化表面积: 65.01 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.22
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5