2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 567307
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C1CC1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H20N4O2/c1-11-8-19(10-16(11,22)12-6-7-12)15(21)9-20-17-13-4-2-3-5-14(13)18-20/h2-5,11-12,22H,6-10H2,1H3/t11-,16+/m1/s1
• InChIKey: DEIFPOMGFJNWKI-BZNIZROVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-cyclopropyl-4-methylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.046745
• LogD (pH = 7.4): 1.0467453
• Log P: 1.0467454
• 摩尔折射率: 92.4033 cm^3
• 极化性: 32.55108 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.89
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3