2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 599934
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C20H30N4O4/c1-27-17-5-4-12-28-20(17)6-10-23(11-7-20)19(26)15-24-18(25)13-16(14-21-24)22-8-2-3-9-22/h13-14,17H,2-12,15H2,1H3
• InChIKey: JCSSZJNIIJUFDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-5-pyrrolidin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.613875
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5699396
• LogD (pH = 7.4): -0.56993943
• Log P: -0.56993943
• 摩尔折射率: 106.4128 cm^3
• 极化性: 40.136707 Å^3
• 极化表面积: 74.68 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: 0
• Log P: 0.32
• LOG S: -3.63
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4