N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide

• ChemBase编号: 629251
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)COCCC)C1)C(C)C
• Canonical SMILES: CCCOCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C17H30N4O2/c1-5-6-23-11-17(22)19-16-10-21(9-15(16)13(2)3)8-14-7-18-12-20(14)4/h7,12-13,15-16H,5-6,8-11H2,1-4H3,(H,19,22)/t15-,16+/m1/s1
• InChIKey: ZPNYNAKDONHHTR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]-2-propoxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-3-yl]-2-propoxyacetamide
• 别名: N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-5-yl)methyl]-3-pyrrolidinyl}-2-propoxyacetamide

理论计算性质

JChem

• Acid pKa: 14.370425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2986116
• LogD (pH = 7.4): 0.26365224
• Log P: 0.82603455
• 摩尔折射率: 91.5819 cm^3
• 极化性: 35.542805 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: 0.49
• LOG S: -1.97
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8