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

• ChemBase编号: 841140
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C19H28N6O2/c1-22-6-8-23(9-7-22)10-15-11-24(12-16(15)14-26)19(27)13-25-20-17-4-2-3-5-18(17)21-25/h2-5,15-16,26H,6-14H2,1H3/t15-,16-/m1/s1
• InChIKey: YAKHVXVHDPLGHO-HZPDHXFCSA-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-methylpiperazin-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-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]ethanone
• 别名: {(3R*,4R*)-1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• LogD (pH = 7.4): -1.6380607
• Log P: -0.49365857
• 摩尔折射率: 115.2173 cm^3
• 极化性: 41.128525 Å^3
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.417338
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3868916

Provided by Chembridge

• Log P: -0.22
• LOG S: -3.04
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1