8-[(4-methoxy-3-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 507009
• 分子式: C28H37N3O5
• 平均质量: 495.61048
• 单一同位素质量: 495.2733213
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(c(cc1)OC)C)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H37N3O5/c1-21-18-23(8-11-25(21)36-4)19-29-15-12-28(13-16-29)26(32)30(27(33)31(28)14-5-17-34-2)20-22-6-9-24(35-3)10-7-22/h6-11,18H,5,12-17,19-20H2,1-4H3
• InChIKey: PVSPNPDQNYAFMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxy-3-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-8-(4-methoxy-3-methylbenzyl)-1-(3-methoxypropyl)-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): -0.03637487
• LogD (pH = 7.4): 1.6964619
• Log P: 2.9120944
• 摩尔折射率: 139.4321 cm^3
• 极化性: 53.841225 Å^3
• 极化表面积: 71.55 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.65
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7