8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 498732
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C1(=O)OC2(CCN(Cc3scc(c3)CN3CCCCC3)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1scc(c1)CN1CCCCC1
• InChI: InChI=1S/C18H26N2O3S/c21-17-22-14-18(23-17)4-8-20(9-5-18)12-16-10-15(13-24-16)11-19-6-2-1-3-7-19/h10,13H,1-9,11-12,14H2
• InChIKey: CLRRQLZCUIBEPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8177578
• LogD (pH = 7.4): 0.5680308
• Log P: 2.7500067
• 摩尔折射率: 94.5953 cm^3
• 极化性: 37.098583 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4