7-(cyclobutylmethyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 548284
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C19H28N2O4/c1-14-16(25-11-10-24-14)17(22)21-9-7-19(13-21)6-3-8-20(18(19)23)12-15-4-2-5-15/h15H,2-13H2,1H3
• InChIKey: HPIATRGODBKVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36780918
• LogD (pH = 7.4): 0.36781082
• Log P: 0.36781085
• 摩尔折射率: 95.3605 cm^3
• 极化性: 36.40736 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.26
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3