2-(1H-indol-3-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase编号: 615359
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C25H30N4O2/c30-24(15-20-16-27-23-4-2-1-3-22(20)23)28-17-21-5-8-25(31-21)9-13-29(14-10-25)18-19-6-11-26-12-7-19/h1-4,6-7,11-12,16,21,27H,5,8-10,13-15,17-18H2,(H,28,30)
• InChIKey: FCDOXEQVPFHKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indol-3-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1H-indol-3-yl)-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• 别名: 2-(1H-indol-3-yl)-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.514336
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9680072
• LogD (pH = 7.4): 0.7793966
• Log P: 2.002454
• 摩尔折射率: 121.2221 cm^3
• 极化性: 48.307606 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -5.03
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6