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

• ChemBase编号: 496465
• 分子式: C21H32N2O2S
• 平均质量: 376.55598
• 单一同位素质量: 376.21844927
• SMILES: N1(C(=O)C2CCC2)CC(C2(CC1)CCN(Cc1sc(cc1)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ccc(s1)C)C(=O)C1CCC1
• InChI: InChI=1S/C21H32N2O2S/c1-16-5-6-19(26-16)14-22-10-7-21(8-11-22)9-12-23(13-18(21)15-24)20(25)17-3-2-4-17/h5-6,17-18,24H,2-4,7-15H2,1H3
• InChIKey: PAARWXLOULNVBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.412909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.79907763
• LogD (pH = 7.4): 0.51808107
• Log P: 2.575031
• 摩尔折射率: 106.8104 cm^3
• 极化性: 41.374016 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.68
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4