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

• ChemBase编号: 374745
• 分子式: C19H31N3O4
• 平均质量: 365.46714
• 单一同位素质量: 365.23145649
• SMILES: c1(onc(c1)C)CN1CCC2(C(CN(CC(=O)OCC)CC2)CO)CC1
• Canonical SMILES: CCOC(=O)CN1CCC2(C(C1)CO)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C19H31N3O4/c1-3-25-18(24)13-22-9-6-19(16(11-22)14-23)4-7-21(8-5-19)12-17-10-15(2)20-26-17/h10,16,23H,3-9,11-14H2,1-2H3
• InChIKey: PHIVOHHQVDUUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-(hydroxymethyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• IUPAC传统名: ethyl 2-[1-(hydroxymethyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• 别名: ethyl {1-(hydroxymethyl)-9-[(3-methylisoxazol-5-yl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2478576
• LogD (pH = 7.4): -1.1975212
• Log P: -0.038368423
• 摩尔折射率: 100.1061 cm^3
• 极化性: 38.702675 Å^3
• 极化表面积: 79.04 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: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.29
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7