3-benzyl-8-(1-methoxypropan-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 853744
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: COCC(N1CCC2(CC1)N(CCc1ccccc1)C(=O)N(C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C26H33N3O3/c1-21(20-32-2)27-17-14-26(15-18-27)24(30)28(19-23-11-7-4-8-12-23)25(31)29(26)16-13-22-9-5-3-6-10-22/h3-12,21H,13-20H2,1-2H3
• InChIKey: LXCJTLBVFSXFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2-methoxy-1-methylethyl)-1-(2-phenylethyl)-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): 0.24021305
• LogD (pH = 7.4): 1.8967127
• Log P: 3.3592918
• 摩尔折射率: 125.7729 cm^3
• 极化性: 48.880898 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.77
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7