9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 737317
• 分子式: C18H30ClN5S
• 平均质量: 383.9823
• 单一同位素质量: 383.19104467
• SMILES: n1c(sc(c1Cl)CN1CCC2(N(CCN(C2)C)C)CC1)N1CCCC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1sc(nc1Cl)N1CCCC1)C
• InChI: InChI=1S/C18H30ClN5S/c1-21-11-12-22(2)18(14-21)5-9-23(10-6-18)13-15-16(19)20-17(25-15)24-7-3-4-8-24/h3-14H2,1-2H3
• InChIKey: JEEZEIXCRFPYEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0688875
• LogD (pH = 7.4): 0.068875946
• Log P: 2.5258825
• 摩尔折射率: 108.293 cm^3
• 极化性: 41.206207 Å^3
• 极化表面积: 25.85 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.75
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 3