2-(oxolan-2-ylmethyl)-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 578450
• 分子式: C20H28N2O3S
• 平均质量: 376.51292
• 单一同位素质量: 376.18206377
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1cscc1)CC2)CC1OCCC1
• Canonical SMILES: O=C(N1CCC2(CC1)CC(=O)N(C2)CC1CCCO1)CCc1cscc1
• InChI: InChI=1S/C20H28N2O3S/c23-18(4-3-16-5-11-26-14-16)21-8-6-20(7-9-21)12-19(24)22(15-20)13-17-2-1-10-25-17/h5,11,14,17H,1-4,6-10,12-13,15H2
• InChIKey: CCPYCRLQRBDZST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-8-[3-(thiophen-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(tetrahydro-2-furanylmethyl)-8-[3-(3-thienyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3349774
• LogD (pH = 7.4): 1.334978
• Log P: 1.334978
• 摩尔折射率: 101.5038 cm^3
• 极化性: 39.39676 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5