N-[(3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 666513
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1nc2c([nH]1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4O2/c1-12-7-8-18(25-12)14-9-23(10-17(14)20-13(2)24)11-19-21-15-5-3-4-6-16(15)22-19/h3-8,14,17H,9-11H2,1-2H3,(H,20,24)(H,21,22)/t14-,17-/m1/s1
• InChIKey: ZZUPPTYOOUOGFF-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27370784
• LogD (pH = 7.4): 1.0795572
• Log P: 1.222239
• 摩尔折射率: 94.6436 cm^3
• 极化性: 37.76125 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.68
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4