3,3-dimethyl-1-{1-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 590323
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: C12(N(CCN(C1)Cc1nc(cs1)C)C)CCN(C(=O)CC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CN(CCN2C)Cc1scc(n1)C)CC(C)(C)C
• InChI: InChI=1S/C20H34N4OS/c1-16-14-26-17(21-16)13-23-11-10-22(5)20(15-23)6-8-24(9-7-20)18(25)12-19(2,3)4/h14H,6-13,15H2,1-5H3
• InChIKey: FQPFDVZUZNOWDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-{1-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 3,3-dimethyl-1-{1-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 9-(3,3-dimethylbutanoyl)-1-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93105555
• LogD (pH = 7.4): 0.8332244
• Log P: 1.5347315
• 摩尔折射率: 107.6412 cm^3
• 极化性: 42.128532 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.8
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4