2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 539227
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)C1CC1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]([C@H](C1)NC(=O)CC1CCC1)C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-26-13-19-21-8-15(9-22-19)10-24-11-17(16-5-6-16)18(12-24)23-20(25)7-14-3-2-4-14/h8-9,14,16-18H,2-7,10-13H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: JCROOIJINNLWIQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-cyclobutyl-N-[(3R,4S)-4-cyclopropyl-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: 2-cyclobutyl-N-((3R*,4S*)-4-cyclopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.220178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7408622
• LogD (pH = 7.4): 0.9421905
• Log P: 1.3619347
• 摩尔折射率: 100.6421 cm^3
• 极化性: 39.241863 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8