2-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 323760
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1=C(CCC(=O)N1CCNC1CC2(OCC1)CCOCC2)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCNC1CCOC2(C1)CCOCC2)c1ccccc1
• InChI: InChI=1S/C21H29N3O3/c25-20-7-6-19(17-4-2-1-3-5-17)23-24(20)12-11-22-18-8-13-27-21(16-18)9-14-26-15-10-21/h1-5,18,22H,6-16H2
• InChIKey: BXEDTFMWHABPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({1,9-dioxaspiro[5.5]undecan-4-yl}amino)ethyl]-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-(2-{1,9-dioxaspiro[5.5]undecan-4-ylamino}ethyl)-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 2-[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]-6-phenyl-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4786878
• LogD (pH = 7.4): -1.4629647
• Log P: 0.7077275
• 摩尔折射率: 104.0951 cm^3
• 极化性: 40.602543 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -4.15
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 5