N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide

• ChemBase编号: 658668
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C(=O)(C1(Nc2ccc(cc2)OC)CCCC1)N[C@@H]1[C@H](NC2CCCC2)CC1
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-27-18-10-8-17(9-11-18)25-22(14-4-5-15-22)21(26)24-20-13-12-19(20)23-16-6-2-3-7-16/h8-11,16,19-20,23,25H,2-7,12-15H2,1H3,(H,24,26)/t19-,20+/m1/s1
• InChIKey: HBVIDLKGUHIMCU-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-1-[(4-methoxyphenyl)amino]cyclopentane-1-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-1-[(4-methoxyphenyl)amino]cyclopentanecarboxamide

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: 2.15
• LOG S: -3.75
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3

JChem

• LogD (pH = 5.5): 0.067918904
• LogD (pH = 7.4): 0.8703393
• Log P: 3.2815485
• 摩尔折射率: 107.9905 cm^3
• 极化性: 42.15774 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.433207
• 质子受体: 4
• 质子供体: 3