8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 670811
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N3O2/c1-17(2,3)21-8-5-14(12-21)16(23)20-9-6-18(7-10-20)11-15(22)19(4)13-18/h5,8,12H,6-7,9-11,13H2,1-4H3
• InChIKey: MAHZJFIKEJZFNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-tert-butyl-1H-pyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(1-tert-butylpyrrole-3-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0687325
• LogD (pH = 7.4): 1.0687327
• Log P: 1.0687327
• 摩尔折射率: 90.952 cm^3
• 极化性: 34.48828 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.05
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2