2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 455645
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(N2CC3(C(=O)N(CCC3)CCO)CC2)c2c(nc1N(C)C)CCCC2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(nc2c1CCCC2)N(C)C
• InChI: InChI=1S/C20H31N5O2/c1-23(2)19-21-16-7-4-3-6-15(16)17(22-19)25-11-9-20(14-25)8-5-10-24(12-13-26)18(20)27/h26H,3-14H2,1-2H3
• InChIKey: WNMNTSXMFKOHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-4-yl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60970914
• LogD (pH = 7.4): 1.9135549
• Log P: 2.127044
• 摩尔折射率: 107.8026 cm^3
• 极化性: 39.786236 Å^3
• 极化表面积: 72.8 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: 1
• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4