2-methoxy-1-(9-{[3-(propan-2-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)ethan-1-one

• ChemBase编号: 852174
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)COC)CCC2(CC1)CCN(Cc1cc(OC(C)C)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)CCN(CC2)Cc1cccc(c1)OC(C)C
• InChI: InChI=1S/C22H34N2O3/c1-18(2)27-20-6-4-5-19(15-20)16-23-11-7-22(8-12-23)9-13-24(14-10-22)21(25)17-26-3/h4-6,15,18H,7-14,16-17H2,1-3H3
• InChIKey: ZBNINHWRKJFRFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(9-{[3-(propan-2-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecan-3-yl)ethan-1-one
• IUPAC传统名: 1-{9-[(3-isopropoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl}-2-methoxyethanone
• 别名: 3-(3-isopropoxybenzyl)-9-(methoxyacetyl)-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 19.836847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71688336
• LogD (pH = 7.4): 1.0056212
• Log P: 2.263663
• 摩尔折射率: 108.6465 cm^3
• 极化性: 42.434925 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6