2-methyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 384924
• 分子式: C21H29N3S
• 平均质量: 355.54006
• 单一同位素质量: 355.20821894
• SMILES: c1(c(ncs1)C)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1scnc1C)c1ccccc1
• InChI: InChI=1S/C21H29N3S/c1-17-20(25-16-22-17)14-24-10-8-21(9-11-24)12-19(13-23(2)15-21)18-6-4-3-5-7-18/h3-7,16,19H,8-15H2,1-2H3
• InChIKey: PZGICSPQAQDGNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 2-methyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.081835
• LogD (pH = 7.4): -0.16598596
• Log P: 3.1724653
• 摩尔折射率: 106.2879 cm^3
• 极化性: 41.241386 Å^3
• 极化表面积: 19.37 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: 3.27
• LOG S: -3.58
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3