1-[(5-chlorothiophen-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 641705
• 分子式: C18H23ClN4S
• 平均质量: 362.92002
• 单一同位素质量: 362.13319544
• SMILES: N1(C2(CCN(c3nnc(cc3)C)CC2)CCC1)Cc1sc(cc1)Cl
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1ccc(s1)Cl
• InChI: InChI=1S/C18H23ClN4S/c1-14-3-6-17(21-20-14)22-11-8-18(9-12-22)7-2-10-23(18)13-15-4-5-16(19)24-15/h3-6H,2,7-13H2,1H3
• InChIKey: UFZLBDSVGICJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chlorothiophen-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(5-chlorothiophen-2-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(5-chloro-2-thienyl)methyl]-8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41512603
• LogD (pH = 7.4): 2.1750746
• Log P: 3.3734424
• 摩尔折射率: 101.4469 cm^3
• 极化性: 38.265778 Å^3
• 极化表面积: 32.26 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: 2.99
• LOG S: -3.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3