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

• ChemBase编号: 349821
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1OC2(CCN(C(=O)Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1cc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-29-23-10-6-5-9-21(23)18-24(29)26(32)28-19-22-11-12-27(33-22)13-15-30(16-14-27)25(31)17-20-7-3-2-4-8-20/h2-10,18,22H,11-17,19H2,1H3,(H,28,32)
• InChIKey: XNTOSJHGRZMZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7203994
• LogD (pH = 7.4): 2.7203994
• Log P: 2.7203994
• 摩尔折射率: 128.4823 cm^3
• 极化性: 50.430466 Å^3
• 极化表面积: 63.57 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: 1
• Log P: 2.56
• LOG S: -7.34
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5