3-(1H-indol-3-yl)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide

• ChemBase编号: 708064
• 分子式: C28H35N3O3
• 平均质量: 461.5958
• 单一同位素质量: 461.267842
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C28H35N3O3/c1-33-26-9-5-2-6-22(26)20-31-16-14-28(15-17-31)13-12-23(34-28)19-30-27(32)11-10-21-18-29-25-8-4-3-7-24(21)25/h2-9,18,23,29H,10-17,19-20H2,1H3,(H,30,32)
• InChIKey: MTUCKGGHEIBOLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• IUPAC传统名: 3-(1H-indol-3-yl)-N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)propanamide
• 别名: 3-(1H-indol-3-yl)-N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.619223
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55988675
• LogD (pH = 7.4): 2.2931206
• Log P: 3.507024
• 摩尔折射率: 134.4432 cm^3
• 极化性: 53.571365 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.98
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 7