3-methyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 848767
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H19N5O3S/c1-18-8-15(23-14(18)21)5-6-20(9-15)7-11-3-4-12(22-11)24-13-17-16-10-19(13)2/h3-4,10H,5-9H2,1-2H3
• InChIKey: PTEJJXGXCVJFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 3-methyl-7-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 3-methyl-7-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}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): -1.2830225
• LogD (pH = 7.4): 0.32750738
• Log P: 0.6472097
• 摩尔折射率: 90.8711 cm^3
• 极化性: 34.34619 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.52
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4