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

• ChemBase编号: 328001
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)CCOC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1Cc2c(C1)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C30H33N3O3/c1-36-18-17-33-29(35)32(21-25-11-6-10-22-7-4-5-12-27(22)25)28(34)30(33)13-15-31(16-14-30)26-19-23-8-2-3-9-24(23)20-26/h2-12,26H,13-21H2,1H3
• InChIKey: RKJGHZIJYPKJJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2,3-dihydro-1H-inden-2-yl)-1-(2-methoxyethyl)-3-(1-naphthylmethyl)-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): 0.69225186
• LogD (pH = 7.4): 2.0923014
• Log P: 4.0318494
• 摩尔折射率: 140.7841 cm^3
• 极化性: 55.51633 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5