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

• ChemBase编号: 352161
• 分子式: C29H37N5O3
• 平均质量: 503.63578
• 单一同位素质量: 503.28964007
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(n1C)cccc2)CCC(C)C
• InChI: InChI=1S/C29H37N5O3/c1-21(2)12-15-34-28(36)33(19-22-8-7-9-23(18-22)37-4)27(35)29(34)13-16-32(17-14-29)20-26-30-24-10-5-6-11-25(24)31(26)3/h5-11,18,21H,12-17,19-20H2,1-4H3
• InChIKey: NKOCDVHMAKTJGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.409188
• Log P: 3.7373788
• 摩尔折射率: 143.5752 cm^3
• 极化性: 56.783382 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7942356

Provided by Chembridge

• Log P: 3.94
• LOG S: -5.21
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0