7-cyclopentyl-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 739806
• 分子式: C18H27N5O2S
• 平均质量: 377.50428
• 单一同位素质量: 377.18854613
• SMILES: C12(C(=O)N(C3CCCC3)CCC2)CN(C(=O)CSc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C1CCCC1)CSc1nncn1C
• InChI: InChI=1S/C18H27N5O2S/c1-21-13-19-20-17(21)26-11-15(24)22-10-8-18(12-22)7-4-9-23(16(18)25)14-5-2-3-6-14/h13-14H,2-12H2,1H3
• InChIKey: SZRYVNGNJGDEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.730122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54401124
• LogD (pH = 7.4): 0.5441356
• Log P: 0.5441372
• 摩尔折射率: 103.2318 cm^3
• 极化性: 38.99782 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4