3-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 710060
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-13-6-7-18(27-13)15-10-24(11-16(15)21)19(25)8-9-23-12-22-17-5-3-2-4-14(17)20(23)26/h2-7,12,15-16H,8-11,21H2,1H3/t15-,16-/m0/s1
• InChIKey: FBWHNISVHZKSNJ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{3-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-oxopropyl}quinazolin-4-one
• 别名: 3-{3-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-3-oxopropyl}quinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3948085
• LogD (pH = 7.4): -0.9224381
• Log P: 0.43314868
• 摩尔折射率: 102.5573 cm^3
• 极化性: 38.12301 Å^3
• 极化表面积: 92.14 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: 1
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 4