7-(cyclopropylmethyl)-2-(3-ethyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 693269
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CC4)CCC3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1
• InChI: InChI=1S/C18H25N3O3/c1-2-14-10-15(24-19-14)16(22)21-9-7-18(12-21)6-3-8-20(17(18)23)11-13-4-5-13/h10,13H,2-9,11-12H2,1H3
• InChIKey: HJKHZGSAYZIWCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(3-ethyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(3-ethyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(3-ethylisoxazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.120175
• LogD (pH = 7.4): 1.120177
• Log P: 1.1201771
• 摩尔折射率: 90.0226 cm^3
• 极化性: 33.932735 Å^3
• 极化表面积: 66.65 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: 0.06
• LOG S: -2.98
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4