1-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 538542
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H18FN5O3/c19-11-3-4-12-13(10-11)21-17(20-12)14-2-1-7-24(14)16(26)6-9-23-8-5-15(25)22-18(23)27/h3-5,8,10,14H,1-2,6-7,9H2,(H,20,21)(H,22,25,27)
• InChIKey: XOPZEJYTVIWARH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.75356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4588975
• LogD (pH = 7.4): 0.5646724
• Log P: 0.5681441
• 摩尔折射率: 93.6184 cm^3
• 极化性: 36.555435 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.32
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4