1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 474512
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ccc1)cccc3)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C29H33N3O4/c1-35-18-17-32-28(34)31(20-22-7-5-11-25(19-22)36-2)27(33)29(32)13-15-30(16-14-29)21-24-10-6-9-23-8-3-4-12-26(23)24/h3-12,19H,13-18,20-21H2,1-2H3
• InChIKey: OFPZGRQGAUIIGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-(1-naphthylmethyl)-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): 0.14340366
• LogD (pH = 7.4): 1.5374047
• Log P: 3.485861
• 摩尔折射率: 139.5125 cm^3
• 极化性: 55.22067 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.92
• LOG S: -3.18
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6