N-[(3R,4S)-1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]cyclobutanecarboxamide

• ChemBase编号: 458147
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(n(c(nc1)C)C)CN1C[C@H](NC(=O)C2CCC2)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1CCC1)Cc1cnc(n1C)C
• InChI: InChI=1S/C18H30N4O/c1-4-6-15-10-22(11-16-9-19-13(2)21(16)3)12-17(15)20-18(23)14-7-5-8-14/h9,14-15,17H,4-8,10-12H2,1-3H3,(H,20,23)/t15-,17-/m0/s1
• InChIKey: BUQABOCTOTVXHI-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.752162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8644769
• LogD (pH = 7.4): 1.0181752
• Log P: 1.6258049
• 摩尔折射率: 92.3492 cm^3
• 极化性: 35.881092 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.19
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6