(3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl)methanol

• ChemBase编号: 706327
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: N1(C(=O)c2oc(cc2)CSC)CC(C2(CC1)CCN(CC2)CCC)CO
• Canonical SMILES: CCCN1CCC2(CC1)CCN(CC2CO)C(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C20H32N2O3S/c1-3-9-21-10-6-20(7-11-21)8-12-22(13-16(20)14-23)19(24)18-5-4-17(25-18)15-26-2/h4-5,16,23H,3,6-15H2,1-2H3
• InChIKey: GBTIOQTYPCLNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl)methanol
• IUPAC传统名: (3-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}-9-propyl-3,9-diazaspiro[5.5]undecan-1-yl)methanol
• 别名: (3-{5-[(methylthio)methyl]-2-furoyl}-9-propyl-3,9-diazaspiro[5.5]undec-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.41289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8991168
• LogD (pH = 7.4): -0.6471695
• Log P: 1.4963248
• 摩尔折射率: 108.1124 cm^3
• 极化性: 41.410156 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.36
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6