methyl 1-ethoxy-8-[3-(1H-indol-3-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 695898
• 分子式: C23H29N3O5
• 平均质量: 427.49346
• 单一同位素质量: 427.21072104
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)CCc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)CCc1c[nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C23H29N3O5/c1-3-31-26-21(28)14-18(22(29)30-2)23(26)10-12-25(13-11-23)20(27)9-8-16-15-24-19-7-5-4-6-17(16)19/h4-7,15,18,24H,3,8-14H2,1-2H3
• InChIKey: COUFKAAAYCUBSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[3-(1H-indol-3-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[3-(1H-indol-3-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-[3-(1H-indol-3-yl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 16.16439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2316632
• LogD (pH = 7.4): 1.2316633
• Log P: 1.2316633
• 摩尔折射率: 114.1297 cm^3
• 极化性: 45.57925 Å^3
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.04
• 极化表面积: 91.94 Å^2
• 可自由旋转的化学键: 7