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

• ChemBase编号: 466290
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1c(C)c2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-5-4-6-15-14(2)18(22(3)17(13)15)19(25)23-9-7-20(8-10-23)11-16(24)21-12-20/h4-6H,7-12H2,1-3H3,(H,21,24)
• InChIKey: JVJGZYITJGUOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.538197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7568187
• LogD (pH = 7.4): 1.7568188
• Log P: 1.7568188
• 摩尔折射率: 98.5373 cm^3
• 极化性: 38.142292 Å^3
• 极化表面积: 54.34 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: 2
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.62
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 1