3-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 862293
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O4/c25-13-16-11-23(10-15(16)9-22-5-7-28-8-6-22)19(26)12-24-14-21-18-4-2-1-3-17(18)20(24)27/h1-4,14-16,25H,5-13H2/t15-,16-/m1/s1
• InChIKey: CISGSGGJVFNCIF-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4-one
• 别名: 3-{2-[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.355471
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7517588
• LogD (pH = 7.4): -1.2910202
• Log P: -1.0974439
• 摩尔折射率: 106.4416 cm^3
• 极化性: 39.716812 Å^3
• 极化表面积: 85.68 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: -1.09
• LOG S: -2.4
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 5