7-cyclopentyl-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 617413
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCC4)CCC3)CC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCC1
• InChI: InChI=1S/C19H28N4O2S/c1-2-6-15-16(26-21-20-15)17(24)22-12-10-19(13-22)9-5-11-23(18(19)25)14-7-3-4-8-14/h14H,2-13H2,1H3
• InChIKey: JRIPRTGUQNIUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclopentyl-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclopentyl-2-(4-propyl-1,2,3-thiadiazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclopentyl-2-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5754988
• LogD (pH = 7.4): 2.5755007
• Log P: 2.575501
• 摩尔折射率: 101.8574 cm^3
• 极化性: 38.572525 Å^3
• 极化表面积: 66.4 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: 2.09
• LOG S: -3.73
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4