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

• ChemBase编号: 765983
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)C2(N3CCCC3)CCCC2)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)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-15-7-8-19(27-15)17-13-23(14-18(17)22-16(2)25)20(26)21(9-3-4-10-21)24-11-5-6-12-24/h7-8,17-18H,3-6,9-14H2,1-2H3,(H,22,25)/t17-,18-/m1/s1
• InChIKey: RYJAJKZRSOWRFL-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9061391
• LogD (pH = 7.4): -0.2718379
• Log P: 1.2453806
• 摩尔折射率: 103.4877 cm^3
• 极化性: 40.19224 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.09
• LOG S: -3.71
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4