3-methyl-8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 681255
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CCC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C17H23N5O3S/c1-20-11-17(25-16(20)23)6-3-8-22(9-7-17)10-13-4-5-14(24-13)26-15-19-18-12-21(15)2/h4-5,12H,3,6-11H2,1-2H3
• InChIKey: MKBJZSOKMXWRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 3-methyl-8-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.23
• 极化表面积: 76.63 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3392074
• LogD (pH = 7.4): 0.43305674
• Log P: 1.2245321
• 摩尔折射率: 100.3811 cm^3
• 极化性: 38.005714 Å^3
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 4