methyl 8-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 510331
• 分子式: C27H32N2O5
• 平均质量: 464.55338
• 单一同位素质量: 464.23112213
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)C1Cc2c(C1)cccc2)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H32N2O5/c1-32-23-9-5-6-19(14-23)18-34-29-25(30)17-24(26(31)33-2)27(29)10-12-28(13-11-27)22-15-20-7-3-4-8-21(20)16-22/h3-9,14,22,24H,10-13,15-18H2,1-2H3
• InChIKey: AYJFTSZSUHYYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methoxyphenyl)methoxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-dihydro-1H-inden-2-yl)-1-[(3-methoxybenzyl)oxy]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.857111
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24096014
• LogD (pH = 7.4): 1.3615899
• Log P: 2.9498823
• 摩尔折射率: 128.1237 cm^3
• 极化性: 50.07325 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.7
• LOG S: -5.75
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7