N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 323709
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1OC2(CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C27H33N3O2/c31-26(25-19-22-10-4-5-11-24(22)29-25)28-20-23-12-13-27(32-23)14-17-30(18-15-27)16-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-11,19,23,29H,6,9,12-18,20H2,(H,28,31)
• InChIKey: OXCGRILDWDNJCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.368345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.48477784
• LogD (pH = 7.4): 1.6896046
• Log P: 3.893192
• 摩尔折射率: 128.5611 cm^3
• 极化性: 50.787975 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 3.51
• LOG S: -7.02
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7