8-(6-methylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 529958
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: N1(C(=O)CCC2(C1)CN(c1nnc(cc1)C)CCC2)Cc1cnccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5O/c1-16-5-6-18(23-22-16)24-11-3-8-20(14-24)9-7-19(26)25(15-20)13-17-4-2-10-21-12-17/h2,4-6,10,12H,3,7-9,11,13-15H2,1H3
• InChIKey: MKQHAJDUENLLPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methylpyridazin-3-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-methyl-3-pyridazinyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0512058
• LogD (pH = 7.4): 1.1554793
• Log P: 1.1569265
• 摩尔折射率: 102.5618 cm^3
• 极化性: 38.307335 Å^3
• 极化表面积: 62.22 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: 0.71
• LOG S: -1.07
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3