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

• ChemBase编号: 535577
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(=O)COc2c3c(ncn2)cccc3)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)COc1ncnc2c1cccc2
• InChI: InChI=1S/C20H26N4O4/c25-12-16-11-24(10-15(16)9-23-5-7-27-8-6-23)19(26)13-28-20-17-3-1-2-4-18(17)21-14-22-20/h1-4,14-16,25H,5-13H2/t15-,16-/m1/s1
• InChIKey: QAFFTASDDSUWIR-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384321
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8375578
• LogD (pH = 7.4): -0.37757945
• Log P: -0.18401295
• 摩尔折射率: 104.2227 cm^3
• 极化性: 41.427265 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.88
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 6