3-{4-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-oxobutyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 780769
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)N1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CCCn1cnc2c(c1=O)cccc2)N(C)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)14-10-15(12-24)23(11-14)18(25)8-5-9-22-13-20-17-7-4-3-6-16(17)19(22)26/h3-4,6-7,13-15,24H,5,8-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ARGRJMGIDJVCSJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0915985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9481902
• LogD (pH = 7.4): -1.1948626
• Log P: -0.07100393
• 摩尔折射率: 101.4989 cm^3
• 极化性: 37.882656 Å^3
• 极化表面积: 76.45 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.23
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6