1-(methoxymethyl)-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide

• ChemBase编号: 527909
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(ccn1)C)CN1C[C@H](NC(=O)C2(COC)CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(COC)CCC1)Cc1nccn1C
• InChI: InChI=1S/C19H32N4O2/c1-4-6-15-11-23(13-17-20-9-10-22(17)2)12-16(15)21-18(24)19(14-25-3)7-5-8-19/h9-10,15-16H,4-8,11-14H2,1-3H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: VMSOOMIQQKGXHE-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(3R,4S)-1-[(1-methylimidazol-2-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-{(3R*,4S*)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-propyl-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.5696335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21492374
• LogD (pH = 7.4): 1.4424602
• Log P: 1.5742751
• 摩尔折射率: 98.3849 cm^3
• 极化性: 38.497383 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8