N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 357681
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCCn1nnnc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c1-10(2)12-7-19(8-13(12)16-11(3)21)14(22)5-4-6-20-9-15-17-18-20/h9-10,12-13H,4-8H2,1-3H3,(H,16,21)/t12-,13+/m0/s1
• InChIKey: MSWXWFZUNCCPDH-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-isopropyl-1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-isopropyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.397591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8222459
• LogD (pH = 7.4): -0.82224554
• Log P: -0.82224554
• 摩尔折射率: 94.2154 cm^3
• 极化性: 31.097967 Å^3
• 极化表面积: 93.01 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: 1
• Log P: -0.35
• LOG S: -2.46
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6