7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 380740
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C1(=O)C2(CN(CCN3C(=O)CCC3)CC2)CCCN1C1CCOCC1
• Canonical SMILES: O=C1CCCN1CCN1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H31N3O3/c23-17-3-1-8-21(17)12-11-20-10-7-19(15-20)6-2-9-22(18(19)24)16-4-13-25-14-5-16/h16H,1-15H2
• InChIKey: UUHYOVNKFKMBEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(oxan-4-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.699917
• LogD (pH = 7.4): -2.1913583
• Log P: -0.42419356
• 摩尔折射率: 96.2621 cm^3
• 极化性: 37.46472 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -3.26
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4