N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 455179
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(c2c(C(=O)C1)cccc2)C(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N2O4/c1-32-25-9-5-2-6-19(25)18-29-14-12-27(13-15-29)11-10-20(33-27)17-28-26(31)23-16-24(30)22-8-4-3-7-21(22)23/h2-9,20,23H,10-18H2,1H3,(H,28,31)
• InChIKey: SGAVVZLEKYUVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-3-oxo-1,2-dihydroindene-1-carboxamide
• 别名: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-3-oxo-1-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.337208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5351374
• LogD (pH = 7.4): 1.1980963
• Log P: 2.4119997
• 摩尔折射率: 127.3557 cm^3
• 极化性: 49.508106 Å^3
• 极化表面积: 67.87 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.95
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5