N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide

• ChemBase编号: 327718
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C(=O)(c1cc2[nH]ccc2cc1)NCC1OC2(CCN(Cc3ncccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)NCC1CCC2(O1)CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C24H28N4O2/c29-23(19-5-4-18-7-12-26-22(18)15-19)27-16-21-6-8-24(30-21)9-13-28(14-10-24)17-20-3-1-2-11-25-20/h1-5,7,11-12,15,21,26H,6,8-10,13-14,16-17H2,(H,27,29)
• InChIKey: SRRFOSLDBCTSQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-6-carboxamide
• 别名: N-{[8-(2-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46913108
• LogD (pH = 7.4): 1.3049164
• Log P: 2.1037607
• 摩尔折射率: 116.6485 cm^3
• 极化性: 46.248222 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: -5.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5