2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 640038
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: C12(C(=O)N(CC3CCC3)CCC2)CN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CCC1)CCc1onc(c1)Cl
• InChI: InChI=1S/C19H26ClN3O3/c20-16-11-15(26-21-16)5-6-17(24)23-10-8-19(13-23)7-2-9-22(18(19)25)12-14-3-1-4-14/h11,14H,1-10,12-13H2
• InChIKey: RECHFLIWLYLUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(3-chloroisoxazol-5-yl)propanoyl]-7-(cyclobutylmethyl)-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): 1.8258867
• LogD (pH = 7.4): 1.8258882
• Log P: 1.8258882
• 摩尔折射率: 100.0777 cm^3
• 极化性: 38.043724 Å^3
• 极化表面积: 66.65 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: 1.94
• LOG S: -3.63
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5