3-methyl-8-{2-[methyl(phenyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 749749
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN(c1ccccc1)C)CCC2)C
• Canonical SMILES: CN(c1ccccc1)CC(=O)N1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C18H25N3O3/c1-19(15-7-4-3-5-8-15)13-16(22)21-11-6-9-18(10-12-21)14-20(2)17(23)24-18/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: ANQYDYGKASSSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[methyl(phenyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-{2-[methyl(phenyl)amino]acetyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-(N-methyl-N-phenylglycyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 18.590961
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3422801
• LogD (pH = 7.4): 1.3422805
• Log P: 1.3422805
• 摩尔折射率: 92.0979 cm^3
• 极化性: 35.234737 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3