3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 537898
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C1NC2(C(=O)N1CC1COc3c(C1)cccc3)CCNCC2
• InChI: InChI=1S/C17H21N3O3/c21-15-17(5-7-18-8-6-17)19-16(22)20(15)10-12-9-13-3-1-2-4-14(13)23-11-12/h1-4,12,18H,5-11H2,(H,19,22)
• InChIKey: QBURBUMCDVRMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3,4-dihydro-2H-chromen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.474778
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7855113
• LogD (pH = 7.4): -2.088127
• Log P: 0.23824306
• 摩尔折射率: 84.611 cm^3
• 极化性: 33.03731 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2