N-[(3R,4S)-1-{2-[cyclopentyl(methyl)amino]acetyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 438389
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN(C2CCCC2)C)C[C@H](c2oc(cc2)C)[C@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1c1ccc(o1)C)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H29N3O3/c1-13-8-9-18(25-13)16-10-22(11-17(16)20-14(2)23)19(24)12-21(3)15-6-4-5-7-15/h8-9,15-17H,4-7,10-12H2,1-3H3,(H,20,23)/t16-,17-/m0/s1
• InChIKey: ZMVCDUAULJMQML-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.44282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2381377
• LogD (pH = 7.4): -0.48189098
• Log P: 0.611436
• 摩尔折射率: 95.9069 cm^3
• 极化性: 37.239883 Å^3
• 极化表面积: 65.79 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: 1.91
• LOG S: -3.37
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5