N-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-thiazol-2-amine

• ChemBase编号: 840668
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(Cc1nc(sc1)NC)CC2
• Canonical SMILES: CNc1scc(n1)CN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C20H28N4S/c1-21-19-22-18(15-25-19)14-24-10-8-20(9-11-24)12-17(13-23(20)2)16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,21,22)
• InChIKey: QHMVWEJIZGAHSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-thiazol-2-amine
• IUPAC传统名: N-methyl-4-({1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}methyl)-1,3-thiazol-2-amine
• 别名: N-methyl-4-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 极化性: 40.604263 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 16.687555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3122132
• LogD (pH = 7.4): -0.1454017
• Log P: 2.6670845
• 摩尔折射率: 106.4023 cm^3

Provided by Chembridge

• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.94