N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide

• ChemBase编号: 542375
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n1(nnnc1)c1ccc(OCC(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCC1)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H24N6O2/c25-18(21-17-10-9-16(17)20-13-3-1-2-4-13)11-26-15-7-5-14(6-8-15)24-12-19-22-23-24/h5-8,12-13,16-17,20H,1-4,9-11H2,(H,21,25)/t16-,17+/m1/s1
• InChIKey: ZPRHDHUEANJXQL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]acetamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-2-[4-(1H-tetrazol-1-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.95993
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9480976
• LogD (pH = 7.4): -1.1477423
• Log P: 1.2633457
• 摩尔折射率: 98.2786 cm^3
• 极化性: 37.877834 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.69
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7