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

• ChemBase编号: 364714
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc(sc1)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N3OS/c1-16-22-18(14-26-16)13-24-10-8-21(9-11-24)12-19(20(25)23(2)15-21)17-6-4-3-5-7-17/h3-7,14,19H,8-13,15H2,1-2H3
• InChIKey: PQYUMWFOTVGKMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38926932
• LogD (pH = 7.4): 2.0087109
• Log P: 2.3393056
• 摩尔折射率: 105.5592 cm^3
• 极化性: 40.984722 Å^3
• 极化表面积: 36.44 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: 2.46
• LOG S: -4.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3