[3-(furan-2-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase编号: 313723
• 分子式: C21H30N2O2S
• 平均质量: 374.5401
• 单一同位素质量: 374.20279921
• SMILES: s1c(ccc1C)CN1CCC2(C(CN(Cc3occc3)CC2)CO)CC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(s1)C)Cc1ccco1
• InChI: InChI=1S/C21H30N2O2S/c1-17-4-5-20(26-17)15-22-9-6-21(7-10-22)8-11-23(13-18(21)16-24)14-19-3-2-12-25-19/h2-5,12,18,24H,6-11,13-16H2,1H3
• InChIKey: FEIQYGINJCLWFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(furan-2-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC传统名: [3-(furan-2-ylmethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• 别名: {3-(2-furylmethyl)-9-[(5-methyl-2-thienyl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3653429
• LogD (pH = 7.4): -0.33254674
• Log P: 2.9084916
• 摩尔折射率: 107.5425 cm^3
• 极化性: 41.506886 Å^3
• 极化表面积: 39.85 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.88
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5