2-[(4-chlorophenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 554822
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1(C(=O)CC2(C1)CCN(c1nnc(cc1)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC2(CC1=O)CCN(CC2)c1ccc(nn1)C
• InChI: InChI=1S/C20H23ClN4O/c1-15-2-7-18(23-22-15)24-10-8-20(9-11-24)12-19(26)25(14-20)13-16-3-5-17(21)6-4-16/h2-7H,8-14H2,1H3
• InChIKey: MFMANPVDCGSNLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(6-methyl-3-pyridazinyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3443565
• LogD (pH = 7.4): 2.377725
• Log P: 2.3781674
• 摩尔折射率: 105.0765 cm^3
• 极化性: 39.233845 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3