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

• ChemBase编号: 328309
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C21H29N5O3/c1-24-6-8-25(9-7-24)10-16-11-26(12-17(16)13-27)20(28)14-29-21-18-4-2-3-5-19(18)22-15-23-21/h2-5,15-17,27H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: UMIMFDBNYRPZTB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(quinazolin-4-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-2-(quinazolin-4-yloxy)ethanone
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(quinazolin-4-yloxy)acetyl]pyrrolidin-3-yl}methanol

理论计算性质

Provided by Chembridge

• Log P: -0.8
• LOG S: -2.74
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1

JChem

• 摩尔折射率: 111.1983 cm^3
• 极化性: 44.09588 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.384321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0119948
• LogD (pH = 7.4): -1.2627995
• Log P: -0.118392915