3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 385899
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(c(OC)ccc1)O)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1O)OC)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H33N3O5/c1-34-15-14-29-26(33)30(22-16-19-6-3-4-7-20(19)17-22)25(32)27(29)10-12-28(13-11-27)18-21-8-5-9-23(35-2)24(21)31/h3-9,22,31H,10-18H2,1-2H3
• InChIKey: HIDYGZWNLWBLDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-8-(2-hydroxy-3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 8.597148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.606097
• LogD (pH = 7.4): 0.98454213
• Log P: 1.9883162
• 摩尔折射率: 132.778 cm^3
• 极化性: 51.283417 Å^3
• 极化表面积: 82.55 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.67
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5