7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 563469
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(C(=O)N2CC3(CN(Cc4c(c(OC)ccc4)OC)CCC3)CC2)c(nco1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC2(C1)CCN(C2)C(=O)c1ocnc1C
• InChI: InChI=1S/C22H29N3O4/c1-16-19(29-15-23-16)21(26)25-11-9-22(14-25)8-5-10-24(13-22)12-17-6-4-7-18(27-2)20(17)28-3/h4,6-7,15H,5,8-14H2,1-3H3
• InChIKey: XHTPVPNFACJFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-[(2,3-dimethoxyphenyl)methyl]-2-(4-methyl-1,3-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,3-dimethoxybenzyl)-2-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

Provided by Chembridge

• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.65

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2168669
• LogD (pH = 7.4): 0.54370123
• Log P: 1.2214139
• 摩尔折射率: 110.4288 cm^3
• 极化性: 42.206985 Å^3
• 极化表面积: 68.04 Å^2