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

• ChemBase编号: 452383
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C12(C(CC(=O)N1OC)C(=O)OC)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: CON1C(=O)CC(C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C(=O)OC
• InChI: InChI=1S/C23H31N3O4/c1-16(8-9-17-15-24-20-7-5-4-6-18(17)20)25-12-10-23(11-13-25)19(22(28)29-2)14-21(27)26(23)30-3/h4-7,15-16,19,24H,8-14H2,1-3H3
• InChIKey: VXATTXWULDOBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.293095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0895612
• LogD (pH = 7.4): 0.32418218
• Log P: 2.2433305
• 摩尔折射率: 114.1744 cm^3
• 极化性: 45.80803 Å^3
• 极化表面积: 74.87 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: 2.52
• LOG S: -4.37
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7