N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 823116
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)oc(cc1)Cn1cncc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cncc1)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H24N4O2/c23-18(17-8-5-14(24-17)11-22-10-9-19-12-22)21-16-7-6-15(16)20-13-3-1-2-4-13/h5,8-10,12-13,15-16,20H,1-4,6-7,11H2,(H,21,23)/t15-,16+/m1/s1
• InChIKey: OIFUCXLZYTZZBI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-5-(imidazol-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-5-(1H-imidazol-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.345444
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3644757
• LogD (pH = 7.4): -1.0992521
• Log P: 1.3731191
• 摩尔折射率: 90.7846 cm^3
• 极化性: 34.859806 Å^3
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.02
• 极化表面积: 72.09 Å^2
• 可自由旋转的化学键: 6