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

• ChemBase编号: 502956
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)C(=O)CN1Cc2c(CC1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-15-7-8-21(28-15)19-12-25(13-20(19)23-16(2)26)22(27)14-24-10-9-17-5-3-4-6-18(17)11-24/h3-8,19-20H,9-14H2,1-2H3,(H,23,26)/t19-,20-/m1/s1
• InChIKey: UXHFFWODPBRHKX-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-4-(5-methyl-2-furyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.266108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60279995
• LogD (pH = 7.4): 0.83821297
• Log P: 1.0210958
• 摩尔折射率: 107.4159 cm^3
• 极化性: 41.216652 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: 2.57
• LOG S: -4.18
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4