ethyl 2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetate

• ChemBase编号: 816812
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)OCC)CCC2)Cc1ccncc1
• Canonical SMILES: CCOC(=O)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-18(24)13-21-11-3-7-19(14-21)8-4-17(23)22(15-19)12-16-5-9-20-10-6-16/h5-6,9-10H,2-4,7-8,11-15H2,1H3
• InChIKey: TYDXYZAVYVXYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetate
• IUPAC传统名: ethyl 2-[9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetate
• 别名: ethyl [9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undec-2-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6490592
• LogD (pH = 7.4): 0.6303475
• Log P: 0.71810627
• 摩尔折射率: 95.0542 cm^3
• 极化性: 37.25834 Å^3
• 极化表面积: 62.74 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: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6