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

• ChemBase编号: 691179
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: [C@H]1(c2oc(cc2)C)[C@H](NC(=O)C)CN(C1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(o1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-6-7-19(24-13)17-11-22(12-18(17)21-14(2)23)10-16-5-3-4-15(8-16)9-20/h3-8,17-18H,10-12H2,1-2H3,(H,21,23)/t17-,18-/m1/s1
• InChIKey: GDNWJWMGHLQXGS-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329848
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7288855
• LogD (pH = 7.4): 1.0329014
• Log P: 1.7189106
• 摩尔折射率: 92.1277 cm^3
• 极化性: 35.273247 Å^3
• 极化表面积: 69.27 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: 1.71
• LOG S: -3.28
• 极化表面积: 69.27 Å^2
• 可自由旋转的化学键: 4