N-[(3R,4S)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 441873
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC)Cc1cnc(nc1)COC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnc(nc1)COC
• InChI: InChI=1S/C19H30N4O2/c1-3-5-16-11-23(10-14-8-20-18(13-25-2)21-9-14)12-17(16)22-19(24)15-6-4-7-15/h8-9,15-17H,3-7,10-13H2,1-2H3,(H,22,24)/t16-,17-/m0/s1
• InChIKey: VWPZWQITJGBYJV-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2054205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23698896
• LogD (pH = 7.4): 1.4018936
• Log P: 1.753169
• 摩尔折射率: 97.9216 cm^3
• 极化性: 38.127674 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: 0.7
• LOG S: -2.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8