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

• ChemBase编号: 575386
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-12(2)15-10-21(11-16(15)19-14(4)22)17(23)6-5-8-20-9-7-18-13(20)3/h7,9,12,15-16H,5-6,8,10-11H2,1-4H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: UPHMBTBSRFBZMB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.11
• LOG S: -2.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3

JChem

• LogD (pH = 5.5): -0.9863505
• LogD (pH = 7.4): -0.21850754
• Log P: 0.026559338
• 摩尔折射率: 89.031 cm^3
• 极化性: 34.54729 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.5427685
• 质子受体: 3
• 质子供体: 1