7-[(3-methoxyphenyl)methyl]-2-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 605400
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(CN(Cc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC2(C1)CCN(C2)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H30N2O4/c1-17-20(28-12-11-27-17)21(25)24-10-8-22(16-24)7-4-9-23(15-22)14-18-5-3-6-19(13-18)26-2/h3,5-6,13H,4,7-12,14-16H2,1-2H3
• InChIKey: DAGDBAMYTUJPJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6341275
• LogD (pH = 7.4): 0.10134557
• Log P: 1.30534
• 摩尔折射率: 110.062 cm^3
• 极化性: 42.161297 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.44
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3