2-ethyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 464791
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1scc(c1)CN1CCCC1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2scc(c2)CN2CCCC2)CCC1=O
• InChI: InChI=1S/C21H33N3OS/c1-2-24-17-21(8-6-20(24)25)7-5-11-23(16-21)14-19-12-18(15-26-19)13-22-9-3-4-10-22/h12,15H,2-11,13-14,16-17H2,1H3
• InChIKey: GYHLRSFOLAVLFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.272796
• LogD (pH = 7.4): 0.07404616
• Log P: 2.571977
• 摩尔折射率: 109.331 cm^3
• 极化性: 42.354828 Å^3
• 极化表面积: 26.79 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: 2.26
• LOG S: -3.87
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5