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

• ChemBase编号: 526362
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OC)cccc1)CC2)CCc1ccccc1)Cc1ncccc1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C29H32N4O3/c1-36-26-13-6-5-11-24(26)21-31-19-15-29(16-20-31)27(34)32(22-25-12-7-8-17-30-25)28(35)33(29)18-14-23-9-3-2-4-10-23/h2-13,17H,14-16,18-22H2,1H3
• InChIKey: SNBTXDCJGWJJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methoxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(2-methoxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-methoxybenzyl)-1-(2-phenylethyl)-3-(2-pyridinylmethyl)-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): 0.65746087
• LogD (pH = 7.4): 2.44407
• Log P: 3.4202938
• 摩尔折射率: 138.7073 cm^3
• 极化性: 53.874786 Å^3
• 极化表面积: 65.98 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: 3.11
• LOG S: -4.92
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7