N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 660905
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: [C@H]1(c2oc(cc2)C)[C@@H](CN(C1)C(=O)CCc1cnccc1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-5-7-18(25-13)16-11-22(12-17(16)21-14(2)23)19(24)8-6-15-4-3-9-20-10-15/h3-5,7,9-10,16-17H,6,8,11-12H2,1-2H3,(H,21,23)/t16-,17-/m1/s1
• InChIKey: ZUGMABZKGYWRRW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[3-(pyridin-3-yl)propanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(5-methyl-2-furyl)-1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.020084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33455998
• LogD (pH = 7.4): 0.4251495
• Log P: 0.4264717
• 摩尔折射率: 93.2307 cm^3
• 极化性: 35.93029 Å^3
• 极化表面积: 75.44 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: 1.16
• LOG S: -1.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5