1-methoxy-8-{[4-(propan-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 320546
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C2(CCN(CC2)Cc2ccc(OC(C)C)cc2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C19H28N2O3/c1-15(2)24-17-6-4-16(5-7-17)14-20-12-10-19(11-13-20)9-8-18(22)21(19)23-3/h4-7,15H,8-14H2,1-3H3
• InChIKey: SGMVVBWSTIRBAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methoxy-8-{[4-(propan-2-yloxy)phenyl]methyl}-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(4-isopropoxyphenyl)methyl]-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(4-isopropoxybenzyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6514796
• LogD (pH = 7.4): 1.1189317
• Log P: 2.0859294
• 摩尔折射率: 94.0887 cm^3
• 极化性: 36.909977 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5