3-methyl-8-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 568473
• 分子式: C18H25N5O4
• 平均质量: 375.4222
• 单一同位素质量: 375.19065431
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O4/c1-20-13-18(27-17(20)26)4-8-22(9-5-18)16(25)12-23-15(24)10-14(11-19-23)21-6-2-3-7-21/h10-11H,2-9,12-13H2,1H3
• InChIKey: XHAMMZFRXOQQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 15.613885
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2482481
• LogD (pH = 7.4): -1.248248
• Log P: -1.248248
• 摩尔折射率: 99.0595 cm^3
• 极化性: 37.024734 Å^3
• 极化表面积: 85.76 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: 0
• Log P: -0.31
• LOG S: -2.98
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3