2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 562530
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C20H29N5O3/c1-14-7-23(8-15(2)28-14)9-16-10-24(11-17(16)13-26)20(27)12-25-21-18-5-3-4-6-19(18)22-25/h3-6,14-17,26H,7-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: CZGPROAZEAXGDR-YYIAUSFCSA-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-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: ((3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9792677
• LogD (pH = 7.4): -0.25427672
• Log P: 0.27387145
• 摩尔折射率: 117.0793 cm^3
• 极化性: 42.139507 Å^3
• 极化表面积: 83.72 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: 1.04
• LOG S: -2.91
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5