1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 679493
• 分子式: C29H44N4O3
• 平均质量: 496.68466
• 单一同位素质量: 496.34134129
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCC1=C(CCCC1(C)C)C)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCC1=C(C)CCCC1(C)C)CCCc1cccnc1
• InChI: InChI=1S/C29H44N4O3/c1-23-8-5-12-28(2,3)25(23)11-17-31-18-13-29(14-19-31)26(34)32(27(35)33(29)20-21-36-4)16-7-10-24-9-6-15-30-22-24/h6,9,15,22H,5,7-8,10-14,16-21H2,1-4H3
• InChIKey: FGLNJQSWJCTTJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-8-[2-(2,6,6-trimethyl-1-cyclohexen-1-yl)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): -0.17902377
• LogD (pH = 7.4): 0.9800978
• Log P: 3.350886
• 摩尔折射率: 143.7643 cm^3
• 极化性: 55.834442 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.37
• LOG S: -4.75
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9