1-(benzyloxy)-8-[2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 384301
• 分子式: C27H31N3O4
• 平均质量: 461.55274
• 单一同位素质量: 461.23145649
• SMILES: C1(C(=O)Nc2c1c(cc(c2)C)C)CC(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)NC(=O)C2CC(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C27H31N3O4/c1-18-14-19(2)25-21(26(33)28-22(25)15-18)16-24(32)29-12-10-27(11-13-29)9-8-23(31)30(27)34-17-20-6-4-3-5-7-20/h3-7,14-15,21H,8-13,16-17H2,1-2H3,(H,28,33)
• InChIKey: BRIQUGGBNXPRID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzyloxy)-8-[2-(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-(benzyloxy)-8-[2-(4,6-dimethyl-2-oxo-1,3-dihydroindol-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-(benzyloxy)-8-[(4,6-dimethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)acetyl]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.836559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6866636
• LogD (pH = 7.4): 2.6866622
• Log P: 2.6866639
• 摩尔折射率: 130.5938 cm^3
• 极化性: 49.51186 Å^3
• 极化表面积: 78.95 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: 2.88
• LOG S: -5.02
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5