3-methyl-8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 523596
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C21H27N3O3/c1-13-5-6-14(2)19-18(13)16(15(3)22-19)11-17(25)24-9-7-21(8-10-24)12-23(4)20(26)27-21/h5-6,22H,7-12H2,1-4H3
• InChIKey: PBSQDKDALWXYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-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: 1
• LogD (pH = 5.5): 2.201805
• LogD (pH = 7.4): 2.201805
• Log P: 2.201805
• 摩尔折射率: 104.5663 cm^3
• 极化性: 40.88199 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.964773

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 2