3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 379860
• 分子式: C28H35N5O4
• 平均质量: 505.6086
• 单一同位素质量: 505.26890463
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H35N5O4/c1-30-24-8-5-4-7-23(24)29-25(30)20-31-16-13-28(14-17-31)26(34)32(27(35)33(28)15-6-18-36-2)19-21-9-11-22(37-3)12-10-21/h4-5,7-12H,6,13-20H2,1-3H3
• InChIKey: DQKGBCVBCRYXRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): 0.1963017
• LogD (pH = 7.4): 1.8112541
• Log P: 2.1394448
• 摩尔折射率: 141.0619 cm^3
• 极化性: 55.62994 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.85
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 7