3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 835444
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: C(=O)(N1CC(CC1)N)Nc1cc(OC2CCCC2)ccc1
• Canonical SMILES: NC1CCN(C1)C(=O)Nc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C16H23N3O2/c17-12-8-9-19(11-12)16(20)18-13-4-3-7-15(10-13)21-14-5-1-2-6-14/h3-4,7,10,12,14H,1-2,5-6,8-9,11,17H2,(H,18,20)
• InChIKey: SMJGEIMNZGGCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-amino-N-[3-(cyclopentyloxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.9945345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3018057
• LogD (pH = 7.4): -0.27041596
• Log P: 1.6730114
• 摩尔折射率: 82.7839 cm^3
• 极化性: 31.820158 Å^3
• 极化表面积: 67.59 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: 2
• Log P: 2.04
• LOG S: -3.05
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3