N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide

• ChemBase编号: 393847
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)NCC1OC3(CCN(C(=O)c4cocc4)CC3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)NCC1CCC2(O1)CCN(CC2)C(=O)c1cocc1
• InChI: InChI=1S/C28H29N3O4/c1-30-24-5-3-2-4-22(24)23-16-19(6-7-25(23)30)26(32)29-17-21-8-10-28(35-21)11-13-31(14-12-28)27(33)20-9-15-34-18-20/h2-7,9,15-16,18,21H,8,10-14,17H2,1H3,(H,29,32)
• InChIKey: OUOAWNKBQCGOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide
• IUPAC传统名: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-9-methylcarbazole-3-carboxamide
• 别名: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-9-methyl-9H-carbazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.982512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.979356
• LogD (pH = 7.4): 2.9793563
• Log P: 2.9793563
• 摩尔折射率: 133.3945 cm^3
• 极化性: 52.72755 Å^3
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -7.88
• 极化表面积: 76.71 Å^2
• 可自由旋转的化学键: 4