N,N-dimethyl-5-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 684199
• 分子式: C22H32N4S
• 平均质量: 384.58128
• 单一同位素质量: 384.23476804
• SMILES: c1(ncc(s1)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1)N(C)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC2(C1)CCN(C2)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C22H32N4S/c1-18-6-4-7-19(12-18)14-25-10-5-8-22(16-25)9-11-26(17-22)15-20-13-23-21(27-20)24(2)3/h4,6-7,12-13H,5,8-11,14-17H2,1-3H3
• InChIKey: JCBSWKBOEUAZEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N,N-dimethyl-5-({7-[(3-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}methyl)-1,3-thiazol-2-amine
• 别名: N,N-dimethyl-5-{[7-(3-methylbenzyl)-2,7-diazaspiro[4.5]dec-2-yl]methyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7440436
• LogD (pH = 7.4): 1.865961
• Log P: 4.2838454
• 摩尔折射率: 115.9305 cm^3
• 极化性: 44.29212 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.33
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4