2-methoxyethyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 584119
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCCOC)CC2)CCc1cnccc1
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1
• InChI: InChI=1S/C20H29N3O4/c1-26-13-14-27-19(25)22-11-7-20(8-12-22)6-4-18(24)23(16-20)10-5-17-3-2-9-21-15-17/h2-3,9,15H,4-8,10-14,16H2,1H3
• InChIKey: KZZJQCOSSIQTRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methoxyethyl 3-oxo-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2-methoxyethyl 3-oxo-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.27
• 极化表面积: 71.97 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57850397
• LogD (pH = 7.4): 0.6680793
• Log P: 0.66938466
• 摩尔折射率: 101.2992 cm^3
• 极化性: 39.42759 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7