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

• ChemBase编号: 495253
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(nnnc1)c1ccc(CC(=O)N[C@@H]2[C@H](NC3CCCCCC3)CC2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C20H28N6O/c27-20(13-15-7-9-17(10-8-15)26-14-21-24-25-26)23-19-12-11-18(19)22-16-5-3-1-2-4-6-16/h7-10,14,16,18-19,22H,1-6,11-13H2,(H,23,27)/t18-,19+/m1/s1
• InChIKey: CORQKYKQXOXHIO-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.463452
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.74996895
• LogD (pH = 7.4): -0.060852643
• Log P: 2.4699192
• 摩尔折射率: 106.2404 cm^3
• 极化性: 40.871986 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: 1.68
• LOG S: -3.32
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6