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

• ChemBase编号: 600858
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(c2c3c(ccn2)cccc3)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)c1nccc2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-13-7-8-19(25-13)17-11-23(12-18(17)22-14(2)24)20-16-6-4-3-5-15(16)9-10-21-20/h3-10,17-18H,11-12H2,1-2H3,(H,22,24)/t17-,18-/m1/s1
• InChIKey: VJMZHJCZLDDVQP-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3354481
• LogD (pH = 7.4): 2.3158576
• Log P: 2.3957233
• 摩尔折射率: 96.8988 cm^3
• 极化性: 37.82745 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.65
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 3