4-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase编号: 552589
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCCC2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H28N4O3/c26-14-16-13-25(12-15(16)11-24-9-5-1-2-6-10-24)20(27)19-17-7-3-4-8-18(17)22-21(28)23-19/h3-4,7-8,15-16,26H,1-2,5-6,9-14H2,(H,22,23,28)/t15-,16-/m1/s1
• InChIKey: CHSQARMEKQUXFV-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.264472
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4768825
• LogD (pH = 7.4): -1.4280677
• Log P: 0.4934624
• 摩尔折射率: 108.9819 cm^3
• 极化性: 41.038345 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: 0.66
• LOG S: -2.57
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4