N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-5-carboxamide

• ChemBase编号: 448678
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C24H28N4O2/c29-23(20-1-2-22-19(15-20)6-12-26-22)27-16-21-3-7-24(30-21)8-13-28(14-9-24)17-18-4-10-25-11-5-18/h1-2,4-6,10-12,15,21,26H,3,7-9,13-14,16-17H2,(H,27,29)
• InChIKey: VLIRSOVTOXLEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-5-carboxamide
• IUPAC传统名: N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-5-carboxamide
• 别名: N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.913019
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9481728
• LogD (pH = 7.4): 0.79923123
• Log P: 2.0222888
• 摩尔折射率: 117.1707 cm^3
• 极化性: 46.244568 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.35
• LOG S: -5.23
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5