2-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 621499
• 分子式: C17H25ClN4OS
• 平均质量: 368.9246
• 单一同位素质量: 368.14376012
• SMILES: n1c(sc(c1Cl)CN1CC2(C(=O)N(CCC2)C)CC1)N1CCCC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C17H25ClN4OS/c1-20-7-4-5-17(15(20)23)6-10-21(12-17)11-13-14(18)19-16(24-13)22-8-2-3-9-22/h2-12H2,1H3
• InChIKey: JSOOYFBUHDCVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.0545939
• LogD (pH = 7.4): 1.7160226
• Log P: 2.680097
• 摩尔折射率: 99.5151 cm^3
• 极化性: 37.563713 Å^3
• 极化表面积: 39.68 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: 0.99
• LOG S: -2.73
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3