N-[(3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 405044
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(Cc2n(cnc2)C2CCCC2)C1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-14-7-8-20(26-14)18-11-23(12-19(18)22-15(2)25)10-17-9-21-13-24(17)16-5-3-4-6-16/h7-9,13,16,18-19H,3-6,10-12H2,1-2H3,(H,22,25)/t18-,19-/m1/s1
• InChIKey: GABGBCDLIJMIQD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-cyclopentylimidazol-4-yl)methyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-cyclopentyl-1H-imidazol-5-yl)methyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.310522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.769479
• LogD (pH = 7.4): 0.7970469
• Log P: 1.2427235
• 摩尔折射率: 100.5483 cm^3
• 极化性: 38.66248 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.94
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5