7-methyl-2-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 346964
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Cn2c(=O)cc(cn2)N2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C19H27N5O3/c1-21-7-4-5-19(18(21)27)6-10-23(14-19)17(26)13-24-16(25)11-15(12-20-24)22-8-2-3-9-22/h11-12H,2-10,13-14H2,1H3
• InChIKey: UFGSKKDQPYQDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-{2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.605484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9215747
• LogD (pH = 7.4): -0.92157423
• Log P: -0.92157423
• 摩尔折射率: 102.4059 cm^3
• 极化性: 38.12042 Å^3
• 极化表面积: 76.53 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: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.82
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 3