2-(2H-1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 727776
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H27N5O3/c25-13-15-11-23(10-14(15)9-22-7-5-16(26)6-8-22)19(27)12-24-20-17-3-1-2-4-18(17)21-24/h1-4,14-16,25-26H,5-13H2/t14-,15-/m1/s1
• InChIKey: VOJSDGGCXANXJA-HUUCEWRRSA-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-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: 1-{[(3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.9811735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1271124
• LogD (pH = 7.4): -2.461575
• Log P: -1.0227185
• 摩尔折射率: 112.8915 cm^3
• 极化性: 40.228363 Å^3
• 极化表面积: 94.72 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: 2
• Log P: -0.14
• LOG S: -3.11
• 极化表面积: 94.72 Å^2
• 可自由旋转的化学键: 5