3-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 639488
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CCC1COc3c(O1)cccc3)CCNCC2
• InChI: InChI=1S/C17H21N3O4/c21-15-17(6-8-18-9-7-17)19-16(22)20(15)10-5-12-11-23-13-3-1-2-4-14(13)24-12/h1-4,12,18H,5-11H2,(H,19,22)
• InChIKey: PUUBQJFFPPODBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2621355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.139379
• LogD (pH = 7.4): -2.4418793
• Log P: -0.19900581
• 摩尔折射率: 85.721 cm^3
• 极化性: 33.74513 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.71
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3