3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 382465
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cc(OC)ccc1)C)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)C(Cc1cccc(c1)OC)C)CC(C)C
• InChI: InChI=1S/C29H39N3O4/c1-21(2)19-32-28(34)31(20-23-9-11-25(35-4)12-10-23)27(33)29(32)13-15-30(16-14-29)22(3)17-24-7-6-8-26(18-24)36-5/h6-12,18,21-22H,13-17,19-20H2,1-5H3
• InChIKey: UIPWBAHAXFYLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-8-[1-(3-methoxyphenyl)propan-2-yl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(4-methoxybenzyl)-8-[2-(3-methoxyphenyl)-1-methylethyl]-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): 1.1151396
• LogD (pH = 7.4): 2.6898603
• Log P: 4.335228
• 摩尔折射率: 141.4 cm^3
• 极化性: 54.98661 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.2
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6