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

• ChemBase编号: 471297
• 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(CC2)Cc1ccc(cc1)OC)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H32N4O3/c1-36-26-11-9-24(10-12-26)21-31-18-14-29(15-19-31)27(34)32(22-25-8-5-16-30-20-25)28(35)33(29)17-13-23-6-3-2-4-7-23/h2-12,16,20H,13-15,17-19,21-22H2,1H3
• InChIKey: CNQOIWKNAAIHPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-(2-phenylethyl)-3-(3-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): 0.41457632
• LogD (pH = 7.4): 2.2410197
• Log P: 3.338822
• 摩尔折射率: 139.2295 cm^3
• 极化性: 53.87367 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: -4.32
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7