8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 668876
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: s1c(ccc1CN1CCC2(OCC(C2)O)CC1)CN1CCCC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C18H28N2O2S/c21-15-11-18(22-14-15)5-9-20(10-6-18)13-17-4-3-16(23-17)12-19-7-1-2-8-19/h3-4,15,21H,1-2,5-14H2
• InChIKey: HJHRIABYHWZOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.3729315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.4582443
• LogD (pH = 7.4): -1.1786232
• Log P: 1.4502122
• 摩尔折射率: 94.5824 cm^3
• 极化性: 36.93837 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.56
• LOG S: -2.83
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4