2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide

• ChemBase编号: 327766
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCC1OC2(CCN(Cc3ccncc3)CC2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)NCC1CCC2(O1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C26H32N4O2/c1-18-19(2)29-24-22(18)4-3-5-23(24)25(31)28-16-21-6-9-26(32-21)10-14-30(15-11-26)17-20-7-12-27-13-8-20/h3-5,7-8,12-13,21,29H,6,9-11,14-17H2,1-2H3,(H,28,31)
• InChIKey: QVVIGWZKCOVGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[8-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-1H-indole-7-carboxamide
• 别名: 2,3-dimethyl-N-{[8-(4-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1H-indole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.841873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23518997
• LogD (pH = 7.4): 1.512214
• Log P: 2.7352715
• 摩尔折射率: 127.3616 cm^3
• 极化性: 49.77791 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: 2.3
• LOG S: -6.79
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5