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

• ChemBase编号: 661831
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H25N3O3/c1-12-5-6-13(2)16-15(12)14(3)17(21-16)18(24)23-9-7-20(8-10-23)11-22(4)19(25)26-20/h5-6,21H,7-11H2,1-4H3
• InChIKey: NEQQKJCIQJWDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 14.201102
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4555008
• LogD (pH = 7.4): 2.4555008
• Log P: 2.4555008
• 摩尔折射率: 100.2839 cm^3
• 极化性: 38.83666 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 1