N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 666676
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H23N5O2/c24-16-12-3-1-2-4-13(12)22-15(23-16)10-20-17(25)14-9-18(11-21-14)5-7-19-8-6-18/h1-4,14,19,21H,5-11H2,(H,20,25)(H,22,23,24)
• InChIKey: SDUXPTSFWUXVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.38697
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.039445
• LogD (pH = 7.4): -5.628405
• Log P: -1.5958337
• 摩尔折射率: 95.7139 cm^3
• 极化性: 36.21202 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.57
• LOG S: -2.51
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 3