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

• ChemBase编号: 740302
• 分子式: C27H31N3O5
• 平均质量: 477.55214
• 单一同位素质量: 477.22637111
• SMILES: C12(N(C(=O)CC1C(=O)OC)OCc1cc(OC)ccc1)CCN(Cc1c[nH]c3c1cccc3)CC2
• Canonical SMILES: COC(=O)C1CC(=O)N(C21CCN(CC2)Cc1c[nH]c2c1cccc2)OCc1cccc(c1)OC
• InChI: InChI=1S/C27H31N3O5/c1-33-21-7-5-6-19(14-21)18-35-30-25(31)15-23(26(32)34-2)27(30)10-12-29(13-11-27)17-20-16-28-24-9-4-3-8-22(20)24/h3-9,14,16,23,28H,10-13,15,17-18H2,1-2H3
• InChIKey: QTFDBNBNIDTSBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.97256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44030672
• LogD (pH = 7.4): 1.2274511
• Log P: 2.6603274
• 摩尔折射率: 131.4754 cm^3
• 极化性: 52.465668 Å^3
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.06
• 极化表面积: 84.1 Å^2
• 可自由旋转的化学键: 8