N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 359788
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N[C@@H]2[C@H](NC3CCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C18H24N6O/c25-18(21-17-10-9-16(17)20-15-3-1-2-4-15)14-7-5-13(6-8-14)11-24-12-19-22-23-24/h5-8,12,15-17,20H,1-4,9-11H2,(H,21,25)/t16-,17+/m1/s1
• InChIKey: PPVDYLUMWFKOKC-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5442915
• LogD (pH = 7.4): -0.7436936
• Log P: 1.6671312
• 摩尔折射率: 108.1413 cm^3
• 极化性: 36.231174 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.66
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6