7-(cyclopropylmethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 749826
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)CSc2oc(nn2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)CSc1nnc(o1)C
• InChI: InChI=1S/C17H24N4O3S/c1-12-18-19-16(24-12)25-10-14(22)21-8-6-17(11-21)5-2-7-20(15(17)23)9-13-3-4-13/h13H,2-11H2,1H3
• InChIKey: SFFOWABRYWHXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[(5-methyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 18.702362
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.070238695
• LogD (pH = 7.4): -0.07023735
• Log P: -0.07023734
• 摩尔折射率: 96.0592 cm^3
• 极化性: 36.38812 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.36
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5