3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 719205
• 分子式: C27H33N3O5
• 平均质量: 479.56802
• 单一同位素质量: 479.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCCO2)cc1)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C27H33N3O5/c1-33-15-5-12-30-26(32)29(20-21-6-3-2-4-7-21)25(31)27(30)10-13-28(14-11-27)19-22-8-9-23-24(18-22)35-17-16-34-23/h2-4,6-9,18H,5,10-17,19-20H2,1H3
• InChIKey: AWZVTHYVQKTBIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-benzyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• LogD (pH = 7.4): 1.3709296
• Log P: 2.2271478
• 摩尔折射率: 132.4219 cm^3
• 极化性: 51.354317 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4031856

Provided by Chembridge

• Log P: 2.89
• LOG S: -3.31
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0