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

• ChemBase编号: 700163
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(CC1)cccc3)CC2)CCOC)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCc2c(C1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C29H35N3O3/c1-35-17-16-31-28(34)32(26-19-23-8-4-5-9-24(23)20-26)27(33)29(31)12-14-30(15-13-29)25-11-10-21-6-2-3-7-22(21)18-25/h2-9,25-26H,10-20H2,1H3
• InChIKey: UHVBCYUINOUVDB-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-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydronaphthalen-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-(1,2,3,4-tetrahydro-2-naphthalenyl)-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): 0.48356986
• LogD (pH = 7.4): 1.7479892
• Log P: 3.875258
• 摩尔折射率: 136.6697 cm^3
• 极化性: 52.791744 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4