2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 514992
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@@H]([C@H](C1)O)N(Cc1n(ccn1)C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N(Cc1nccn1C)C)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H23N7O2/c1-22-8-7-19-17(22)11-23(2)15-9-24(10-16(15)26)18(27)12-25-20-13-5-3-4-6-14(13)21-25/h3-8,15-16,26H,9-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: UQUAXGFSYGIPSV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-{methyl[(1-methylimidazol-2-yl)methyl]amino}pyrrolidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.165463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0814303
• LogD (pH = 7.4): -0.2583832
• Log P: -0.21562669
• 摩尔折射率: 110.7703 cm^3
• 极化性: 39.299053 Å^3
• 极化表面积: 92.31 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.35
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5