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

• ChemBase编号: 431201
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C[C@@H]([C@H](C1)NC(=O)Cc1ccc(n2nnnc2)cc1)C1CC1)C(=O)C
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C18H22N6O2/c1-12(25)23-9-16(14-4-5-14)17(10-23)20-18(26)8-13-2-6-15(7-3-13)24-11-19-21-22-24/h2-3,6-7,11,14,16-17H,4-5,8-10H2,1H3,(H,20,26)/t16-,17+/m1/s1
• InChIKey: VOVHKLUXLHNRBB-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.204288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.00607789
• LogD (pH = 7.4): 0.006078031
• Log P: 0.006078039
• 摩尔折射率: 97.6401 cm^3
• 极化性: 36.895855 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5