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

• ChemBase编号: 513966
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-33-18-17-29-25(31)27(30(26(29)32)14-11-21-7-3-2-4-8-21)12-15-28(16-13-27)24-19-22-9-5-6-10-23(22)20-24/h2-10,24H,11-20H2,1H3
• InChIKey: LAWSRWLMPLDFQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0085640345
• LogD (pH = 7.4): 1.3914849
• Log P: 3.3310337
• 摩尔折射率: 129.0889 cm^3
• 极化性: 49.838978 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.67
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6