2-cyclopentyl-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 819478
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: s1c(nnc1OC)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1
• Canonical SMILES: COc1nnc(s1)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-24-17-20-19-15(25-17)11-21-10-4-8-18(12-21)9-7-16(23)22(13-18)14-5-2-3-6-14/h14H,2-13H2,1H3
• InChIKey: NSUGIUTVOOWGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8038035
• LogD (pH = 7.4): 1.6498566
• Log P: 1.6845865
• 摩尔折射率: 98.6167 cm^3
• 极化性: 37.98713 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.31
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4