2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 777236
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1C[C@@H](CN2CCCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H26N4O3/c25-13-15-9-14(10-23-7-3-4-8-23)11-24(12-15)20(27)18-21-17-6-2-1-5-16(17)19(26)22-18/h1-2,5-6,14-15,25H,3-4,7-13H2,(H,21,22,26)/t14-,15-/m1/s1
• InChIKey: WUGYKFAXSHVCSJ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.756929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9164581
• LogD (pH = 7.4): -1.4557096
• Log P: -0.8953736
• 摩尔折射率: 104.8132 cm^3
• 极化性: 38.996754 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.8
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4