2-methylpropyl 9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 529758
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCC(C)C)CCC2)Cc1ncccc1
• Canonical SMILES: CC(COC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccccn1)C
• InChI: InChI=1S/C20H29N3O3/c1-16(2)13-26-19(25)22-11-5-8-20(14-22)9-7-18(24)23(15-20)12-17-6-3-4-10-21-17/h3-4,6,10,16H,5,7-9,11-15H2,1-2H3
• InChIKey: NOPRCRLMAGRPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2-methylpropyl 9-oxo-8-(pyridin-2-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: isobutyl 9-oxo-8-(2-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8916951
• LogD (pH = 7.4): 1.9091539
• Log P: 1.9093815
• 摩尔折射率: 98.5687 cm^3
• 极化性: 38.71303 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.72
• LOG S: -1.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5