7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 544629
• 分子式: C15H21ClN4O2S
• 平均质量: 356.87084
• 单一同位素质量: 356.10737461
• SMILES: n1c(sc(c1Cl)CN1CC2(OC(=O)N(C2)C)CC1)N1CCCC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1sc(nc1Cl)N1CCCC1
• InChI: InChI=1S/C15H21ClN4O2S/c1-18-9-15(22-14(18)21)4-7-19(10-15)8-11-12(16)17-13(23-11)20-5-2-3-6-20/h2-10H2,1H3
• InChIKey: BDVNDOJXEFRVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{[4-chloro-2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(4-chloro-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72306544
• LogD (pH = 7.4): 2.128883
• Log P: 2.2934637
• 摩尔折射率: 91.3033 cm^3
• 极化性: 34.63828 Å^3
• 极化表面积: 48.91 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: 0.61
• LOG S: -1.31
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3