1-[(1-methyl-1H-indol-6-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane

• ChemBase编号: 641732
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: N1(C2(CCN(c3nnc(cc3)C)CC2)CCC1)Cc1cc2n(ccc2cc1)C
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)CCCN2Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C23H29N5/c1-18-4-7-22(25-24-18)27-14-10-23(11-15-27)9-3-12-28(23)17-19-5-6-20-8-13-26(2)21(20)16-19/h4-8,13,16H,3,9-12,14-15,17H2,1-2H3
• InChIKey: ZTZYUHGJJVUTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-indol-6-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 1-[(1-methylindol-6-yl)methyl]-8-(6-methylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane
• 别名: 1-[(1-methyl-1H-indol-6-yl)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): -0.43401286
• LogD (pH = 7.4): 0.72616994
• Log P: 3.0129585
• 摩尔折射率: 116.5755 cm^3
• 极化性: 44.691277 Å^3
• 极化表面积: 37.19 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: -3.48
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3