{9-[(5-methylthiophen-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase编号: 386763
• 分子式: C21H34N2O2S
• 平均质量: 378.57186
• 单一同位素质量: 378.23409934
• SMILES: N1(CC(C2(CC1)CCN(Cc1sc(cc1)C)CC2)CO)C1CCOCC1
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(s1)C)C1CCOCC1
• InChI: InChI=1S/C21H34N2O2S/c1-17-2-3-20(26-17)15-22-9-6-21(7-10-22)8-11-23(14-18(21)16-24)19-4-12-25-13-5-19/h2-3,18-19,24H,4-16H2,1H3
• InChIKey: NHUKUOFJOGTQBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {9-[(5-methylthiophen-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC传统名: {9-[(5-methylthiophen-2-yl)methyl]-3-(oxan-4-yl)-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• 别名: [9-[(5-methyl-2-thienyl)methyl]-3-(tetrahydro-2H-pyran-4-yl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.413733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6515713
• LogD (pH = 7.4): -2.3680353
• Log P: 2.0849578
• 摩尔折射率: 109.0145 cm^3
• 极化性: 42.381027 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: 3.54
• LOG S: -3.98
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4