1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 343502
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCn1nccc1)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCn1cccn1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H35N5O4/c1-20(8-13-28-12-5-11-26-28)27-14-9-25(10-15-27)23(31)29(24(32)30(25)16-17-33-2)19-21-6-4-7-22(18-21)34-3/h4-7,11-12,18,20H,8-10,13-17,19H2,1-3H3
• InChIKey: BEGAMYMJKRCHCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[4-(1H-pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[4-(pyrazol-1-yl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.899433
• LogD (pH = 7.4): -0.59137607
• Log P: 1.478027
• 摩尔折射率: 140.7263 cm^3
• 极化性: 49.98837 Å^3
• 极化表面积: 80.14 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: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.02
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 8