propan-2-yl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 353548
• 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)CCN(C(=O)OC(C)C)CC2)Cc1ccncc1
• Canonical SMILES: CC(OC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)C
• InChI: InChI=1S/C19H27N3O3/c1-15(2)25-18(24)21-11-7-19(8-12-21)6-3-17(23)22(14-19)13-16-4-9-20-10-5-16/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
• InChIKey: BYWJAQMCVJDQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: isopropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: isopropyl 3-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0914781
• LogD (pH = 7.4): 1.1994623
• Log P: 1.201082
• 摩尔折射率: 94.6681 cm^3
• 极化性: 36.874428 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.32
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4