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

• ChemBase编号: 519193
• 分子式: C22H33N3O4
• 平均质量: 403.51512
• 单一同位素质量: 403.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)C(COC)C)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O4/c1-18(17-29-3)23-13-10-22(11-14-23)20(26)24(16-19-8-5-4-6-9-19)21(27)25(22)12-7-15-28-2/h4-6,8-9,18H,7,10-17H2,1-3H3
• InChIKey: NFXVCYIFUCVVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(1-methoxypropan-2-yl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2-methoxy-1-methylethyl)-1-(3-methoxypropyl)-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): -1.7599372
• LogD (pH = 7.4): -0.10343755
• Log P: 1.3591418
• 摩尔折射率: 112.3142 cm^3
• 极化性: 43.67145 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.4
• LOG S: -2.12
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7