2-ethyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 586514
• 分子式: C19H33N3O2S
• 平均质量: 367.54922
• 单一同位素质量: 367.22934831
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CSCCN1CCCC1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CSCCN2CCCC2)CCC1=O
• InChI: InChI=1S/C19H33N3O2S/c1-2-21-15-19(8-6-17(21)23)7-5-11-22(16-19)18(24)14-25-13-12-20-9-3-4-10-20/h2-16H2,1H3
• InChIKey: ANSRDVIIINIGEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-(2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}acetyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}-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): -2.5381885
• LogD (pH = 7.4): -0.88936585
• Log P: 0.59265375
• 摩尔折射率: 104.2595 cm^3
• 极化性: 40.548576 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6