1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 447318
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)C2)CCCOC)CC1)c1n(ccc1)C
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C19H27N3O4/c1-20-8-3-5-15(20)17(24)18(25)21-10-6-19(7-11-21)13-16(23)22(14-19)9-4-12-26-2/h3,5,8H,4,6-7,9-14H2,1-2H3
• InChIKey: DRAMQSIJZDBSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[2-(3-methoxypropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-(3-methoxypropyl)-8-[(1-methyl-1H-pyrrol-2-yl)(oxo)acetyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.19258319
• LogD (pH = 7.4): -0.1925828
• Log P: -0.19258279
• 摩尔折射率: 97.8743 cm^3
• 极化性: 37.33205 Å^3
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.81
• LOG S: -2.45
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 6