N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase编号: 750132
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: n1nn(cn1)CCCC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCCn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c21-14(2-1-7-20-10-15-18-19-20)17-13-4-3-12(13)16-11-5-8-22-9-6-11/h10-13,16H,1-9H2,(H,17,21)/t12-,13+/m1/s1
• InChIKey: XKLKBUIYERYCCJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.329302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.296042
• LogD (pH = 7.4): -3.3136053
• Log P: -1.1047833
• 摩尔折射率: 93.8738 cm^3
• 极化性: 31.366898 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: -1.52
• LOG S: -1.46
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7