ethyl 2-[1-(hydroxymethyl)-9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetate

• ChemBase编号: 394693
• 分子式: C20H32N2O3S
• 平均质量: 380.54468
• 单一同位素质量: 380.21336389
• SMILES: s1c(ccc1C)CN1CCC2(C(CN(CC(=O)OCC)CC2)CO)CC1
• Canonical SMILES: CCOC(=O)CN1CCC2(C(C1)CO)CCN(CC2)Cc1ccc(s1)C
• InChI: InChI=1S/C20H32N2O3S/c1-3-25-19(24)14-22-11-8-20(17(12-22)15-23)6-9-21(10-7-20)13-18-5-4-16(2)26-18/h4-5,17,23H,3,6-15H2,1-2H3
• InChIKey: OGEFSQGRZRGVNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6704047
• LogD (pH = 7.4): -0.06943335
• Log P: 2.1044571
• 摩尔折射率: 106.1413 cm^3
• 极化性: 41.349594 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.95
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7