8-(1-methyl-1H-indole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 483263
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(OC(=O)N(C2)C(CCC)C)CC1
• Canonical SMILES: CCCC(N1CC2(OC1=O)CCN(CC2)C(=O)c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C22H29N3O3/c1-4-7-16(2)25-15-22(28-21(25)27)10-12-24(13-11-22)20(26)18-14-23(3)19-9-6-5-8-17(18)19/h5-6,8-9,14,16H,4,7,10-13,15H2,1-3H3
• InChIKey: SAKJQVJOHFCMAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-methyl-1H-indole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(1-methylindole-3-carbonyl)-3-(pentan-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(1-methylbutyl)-8-[(1-methyl-1H-indol-3-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9593856
• LogD (pH = 7.4): 2.9593856
• Log P: 2.9593856
• 摩尔折射率: 108.4719 cm^3
• 极化性: 42.670815 Å^3
• 极化表面积: 54.78 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4