1-benzyl-3-(2-methoxyethyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 364733
• 分子式: C30H33N3O4
• 平均质量: 499.60072
• 单一同位素质量: 499.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)Cc1ccccc1)CCOC
• Canonical SMILES: COCCN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cccc(c1)Oc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H33N3O4/c1-36-20-19-32-28(34)30(33(29(32)35)23-24-9-4-2-5-10-24)15-17-31(18-16-30)22-25-11-8-14-27(21-25)37-26-12-6-3-7-13-26/h2-14,21H,15-20,22-23H2,1H3
• InChIKey: RKWNFPZBPUBAOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(2-methoxyethyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(2-methoxyethyl)-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-methoxyethyl)-8-(3-phenoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -4.7
• 极化表面积: 62.32 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3473014
• LogD (pH = 7.4): 3.1102965
• Log P: 4.1543427
• 摩尔折射率: 142.8399 cm^3
• 极化性: 55.522537 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9