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

• ChemBase编号: 697762
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H33N3O4/c1-17(16-30-3)24-10-8-23(9-11-24)21(27)26(22(28)25(23)12-13-29-2)20-14-18-6-4-5-7-19(18)15-20/h4-7,17,20H,8-16H2,1-3H3
• InChIKey: HNQLIGKXWOHCHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(1-methoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-8-(2-methoxy-1-methylethyl)-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): -1.4315795
• LogD (pH = 7.4): 0.22492053
• Log P: 1.6874988
• 摩尔折射率: 115.1836 cm^3
• 极化性: 44.78534 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 1.42
• LOG S: -3.11
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5