N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase编号: 542207
• 分子式: C16H28N6O
• 平均质量: 320.43312
• 单一同位素质量: 320.23245955
• SMILES: n1(nnnc1C)CC(=O)N[C@@H]1[C@H](CN(C1)CC1CCC1)C(C)C
• Canonical SMILES: O=C(Cn1nnnc1C)N[C@H]1CN(C[C@@H]1C(C)C)CC1CCC1
• InChI: InChI=1S/C16H28N6O/c1-11(2)14-8-21(7-13-5-4-6-13)9-15(14)17-16(23)10-22-12(3)18-19-20-22/h11,13-15H,4-10H2,1-3H3,(H,17,23)/t14-,15+/m1/s1
• InChIKey: FUCZBFLAZVNHAV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-(propan-2-yl)pyrrolidin-3-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(cyclobutylmethyl)-4-isopropylpyrrolidin-3-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(cyclobutylmethyl)-4-isopropyl-3-pyrrolidinyl]-2-(5-methyl-1H-tetrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.191079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.649627
• LogD (pH = 7.4): -1.5070487
• Log P: 0.77339685
• 摩尔折射率: 101.4735 cm^3
• 极化性: 34.23301 Å^3
• 极化表面积: 75.94 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: 1.05
• LOG S: -2.43
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6