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

• ChemBase编号: 428296
• 分子式: C29H32N4O2
• 平均质量: 468.58998
• 单一同位素质量: 468.25252628
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1cccnc1
• InChI: InChI=1S/C29H32N4O2/c1-23-9-11-25(12-10-23)21-31-18-14-29(15-19-31)27(34)32(22-26-8-5-16-30-20-26)28(35)33(29)17-13-24-6-3-2-4-7-24/h2-12,16,20H,13-15,17-19,21-22H2,1H3
• InChIKey: RIDMSVHHCDRLQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4-methylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-[(4-methylphenyl)methyl]-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methylbenzyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85891855
• LogD (pH = 7.4): 2.6093588
• Log P: 4.0099144
• 摩尔折射率: 137.8075 cm^3
• 极化性: 53.129623 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.15
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7