methyl 8-(1H-indol-3-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 392655
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1c[nH]c2c1cccc2)C(=O)OC
• InChI: InChI=1S/C22H27N3O4/c1-3-12-29-25-20(26)13-18(21(27)28-2)22(25)8-10-24(11-9-22)15-16-14-23-19-7-5-4-6-17(16)19/h3-7,14,18,23H,1,8-13,15H2,2H3
• InChIKey: PYANAIMVVANNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(1H-indol-3-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(1H-indol-3-ylmethyl)-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(1H-indol-3-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.972562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2758588
• LogD (pH = 7.4): 0.39189908
• Log P: 1.8247755
• 摩尔折射率: 109.5623 cm^3
• 极化性: 43.800056 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: 1.92
• LOG S: -3.74
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 7