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

• ChemBase编号: 720722
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2n(cnn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1nncn1C
• InChI: InChI=1S/C17H25N5O2S/c1-20-12-18-19-16(20)25-10-14(23)22-8-6-17(11-22)5-2-7-21(15(17)24)9-13-3-4-13/h12-13H,2-11H2,1H3
• InChIKey: QSKRGDYCSAHANB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-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): -0.030112695
• LogD (pH = 7.4): -0.029988987
• Log P: -0.02998741
• 摩尔折射率: 98.7606 cm^3
• 极化性: 37.16486 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5