N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide

• ChemBase编号: 703508
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(nnn1CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N6O/c27-19(22-18-12-11-17(18)21-16-9-5-2-6-10-16)13-14-26-24-20(23-25-26)15-7-3-1-4-8-15/h1,3-4,7-8,16-18,21H,2,5-6,9-14H2,(H,22,27)/t17-,18+/m1/s1
• InChIKey: AFIGGVMIAMNWEW-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(5-phenyl-2H-tetrazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.577318
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.20154905
• LogD (pH = 7.4): 0.64500564
• Log P: 3.1327446
• 摩尔折射率: 126.7591 cm^3
• 极化性: 40.876057 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.72
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7