N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 533953
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(N2C[C@H](NC(=O)C3(CC3)COC)[C@H](C2)CCC)nc(cc(n1)C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H30N4O2/c1-5-6-15-10-23(18-20-13(2)9-14(3)21-18)11-16(15)22-17(24)19(7-8-19)12-25-4/h9,15-16H,5-8,10-12H2,1-4H3,(H,22,24)/t15-,16-/m0/s1
• InChIKey: SRAOWROMRRCJEU-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(3R,4S)-1-(4,6-dimethylpyrimidin-2-yl)-4-propylpyrrolidin-3-yl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-[(3R*,4S*)-1-(4,6-dimethyl-2-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.022933
• LogD (pH = 7.4): 2.1343687
• Log P: 2.135997
• 摩尔折射率: 98.2846 cm^3
• 极化性: 37.598118 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.77
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7