N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide

• ChemBase编号: 640375
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: C12(C(CN(CCC(=O)NCC)CC1)CO)CCN(CC2)C
• Canonical SMILES: CCNC(=O)CCN1CCC2(C(C1)CO)CCN(CC2)C
• InChI: InChI=1S/C16H31N3O2/c1-3-17-15(21)4-8-19-11-7-16(14(12-19)13-20)5-9-18(2)10-6-16/h14,20H,3-13H2,1-2H3,(H,17,21)
• InChIKey: DAHANNMYVARVQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide
• IUPAC传统名: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undecan-3-yl]propanamide
• 别名: N-ethyl-3-[1-(hydroxymethyl)-9-methyl-3,9-diazaspiro[5.5]undec-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.333627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.504634
• LogD (pH = 7.4): -5.2382092
• Log P: -0.6709061
• 摩尔折射率: 86.2317 cm^3
• 极化性: 33.62167 Å^3
• 极化表面积: 55.81 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: 2
• Log P: -0.3
• LOG S: -2.42
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5