8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane

• ChemBase编号: 508511
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: s1c(ccc1CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1)C1OCCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C22H30N4OS/c1-17-5-8-21(24-23-17)25-13-10-22(11-14-25)9-3-12-26(22)16-18-6-7-20(28-18)19-4-2-15-27-19/h5-8,19H,2-4,9-16H2,1H3
• InChIKey: LQQFKZBPZLMXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(6-methylpyridazin-3-yl)-1-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,8-diazaspiro[4.5]decane
• 别名: 8-(6-methyl-3-pyridazinyl)-1-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2571661
• LogD (pH = 7.4): 1.2197887
• Log P: 3.0771825
• 摩尔折射率: 116.0446 cm^3
• 极化性: 43.663425 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4