N,N-dimethyl-5-{[8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase编号: 841469
• 分子式: C19H28N6S
• 平均质量: 372.53082
• 单一同位素质量: 372.20961593
• SMILES: c1(ncc(s1)CN1C2(CCN(c3nnc(cc3)C)CC2)CCC1)N(C)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C19H28N6S/c1-15-5-6-17(22-21-15)24-11-8-19(9-12-24)7-4-10-25(19)14-16-13-20-18(26-16)23(2)3/h5-6,13H,4,7-12,14H2,1-3H3
• InChIKey: OSMGIBZANJBBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decan-1-yl]methyl}-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[8-(6-methyl-3-pyridazinyl)-1,8-diazaspiro[4.5]dec-1-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.8984574
• LogD (pH = 7.4): 0.76056445
• Log P: 2.2740464
• 摩尔折射率: 109.4867 cm^3
• 极化性: 40.278698 Å^3
• 极化表面积: 48.39 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: 0.98
• LOG S: -1.75
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4