ethyl 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]piperidine-1-carboxylate

• ChemBase编号: 744723
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: N1(C(=O)CCC2(C1)CN(C1CCN(C(=O)OCC)CC1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C2CCN(CC2)C(=O)OCC)CCC1=O
• InChI: InChI=1S/C20H35N3O4/c1-3-27-19(25)21-11-6-17(7-12-21)22-10-4-8-20(15-22)9-5-18(24)23(16-20)13-14-26-2/h17H,3-16H2,1-2H3
• InChIKey: IBYFWBCLHOVIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[8-(2-methoxyethyl)-9-oxo-2,8-diazaspiro[5.5]undec-2-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.892475
• LogD (pH = 7.4): -1.4296645
• Log P: 0.4134443
• 摩尔折射率: 104.1342 cm^3
• 极化性: 40.73655 Å^3
• 极化表面积: 62.32 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: 1.29
• LOG S: -3.08
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6