4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 766025
• 分子式: C22H32N4S
• 平均质量: 384.58128
• 单一同位素质量: 384.23476804
• SMILES: n1c(scc1CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)NC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)Cc1csc(n1)NC)c1ccccc1
• InChI: InChI=1S/C22H32N4S/c1-3-25-14-19(18-7-5-4-6-8-18)13-22(17-25)9-11-26(12-10-22)15-20-16-27-21(23-2)24-20/h4-8,16,19H,3,9-15,17H2,1-2H3,(H,23,24)
• InChIKey: MEXLMRYPYHECIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-({2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,3-thiazol-2-amine
• 别名: 4-[(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.687555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7747844
• LogD (pH = 7.4): 0.7804863
• Log P: 3.5039637
• 摩尔折射率: 115.8058 cm^3
• 极化性: 44.292133 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 3.48
• LOG S: -3.97
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 5