methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(3-phenylpiperidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 630706
• 分子式: C26H37N3O6
• 平均质量: 487.58848
• 单一同位素质量: 487.26823592
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)CN1CC(c3ccccc3)CCC1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)CN1CCCC(C1)c1ccccc1)C(=O)OC
• InChI: InChI=1S/C26H37N3O6/c1-33-15-16-35-29-23(30)17-22(25(32)34-2)26(29)10-13-28(14-11-26)24(31)19-27-12-6-9-21(18-27)20-7-4-3-5-8-20/h3-5,7-8,21-22H,6,9-19H2,1-2H3
• InChIKey: VMSNIZZPWBTFBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(3-phenylpiperidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[2-(3-phenylpiperidin-1-yl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-2-oxo-8-[(3-phenyl-1-piperidinyl)acetyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863646
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8001751
• LogD (pH = 7.4): -0.033463698
• Log P: 0.6908508
• 摩尔折射率: 130.1528 cm^3
• 极化性: 51.034904 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.58
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 9