N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 414122
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C19H25N5O3/c25-16-13-3-1-2-4-14(13)18(27)24(23-16)10-9-21-17(26)15-11-19(12-22-15)5-7-20-8-6-19/h1-4,15,20,22H,5-12H2,(H,21,26)(H,23,25)
• InChIKey: DHTRUQGKGQOLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1,4-dioxo-1,2,3,4-tetrahydrophthalazin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(1,4-dioxo-3H-phthalazin-2-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(1,4-dioxo-3,4-dihydro-2(1H)-phthalazinyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.756111
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -7.3506427
• LogD (pH = 7.4): -6.0611157
• Log P: -0.90986204
• 摩尔折射率: 100.4256 cm^3
• 极化性: 38.364 Å^3
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -2.07
• LOG S: -1.45
• 极化表面积: 108.02 Å^2
• 可自由旋转的化学键: 4