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

• ChemBase编号: 606931
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)CCN(C)C
• InChI: InChI=1S/C29H38N4O3/c1-30(2)18-19-32-27(34)29(33(28(32)35)15-12-22-8-10-26(36-3)11-9-22)13-16-31(17-14-29)25-20-23-6-4-5-7-24(23)21-25/h4-11,25H,12-21H2,1-3H3
• InChIKey: LERXHQPUURSWJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9944196
• LogD (pH = 7.4): 0.15284632
• Log P: 3.2389824
• 摩尔折射率: 142.5277 cm^3
• 极化性: 55.03312 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.74
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6