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

• ChemBase编号: 497712
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-18-20(27-15-14-26-18)21(25)24-13-10-22(17-24)9-5-11-23(16-22)12-8-19-6-3-2-4-7-19/h2-4,6-7H,5,8-17H2,1H3
• InChIKey: VXJOGTPLNLUACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5613416
• LogD (pH = 7.4): -0.11059009
• Log P: 1.7516725
• 摩尔折射率: 108.3538 cm^3
• 极化性: 41.407543 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.6
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4