7-(cyclobutylmethyl)-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 863125
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CC3(C(=O)N(CC4CCC4)CCC3)CC2)cc(no1)C(C)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1onc(c1)C(C)C)CC1CCC1
• InChI: InChI=1S/C20H29N3O3/c1-14(2)16-11-17(26-21-16)18(24)23-10-8-20(13-23)7-4-9-22(19(20)25)12-15-5-3-6-15/h11,14-15H,3-10,12-13H2,1-2H3
• InChIKey: AFANAXVZIMMNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclobutylmethyl)-2-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclobutylmethyl)-2-(3-isopropyl-1,2-oxazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclobutylmethyl)-2-[(3-isopropyl-5-isoxazolyl)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): 2.1077302
• LogD (pH = 7.4): 2.107732
• Log P: 2.107732
• 摩尔折射率: 99.1981 cm^3
• 极化性: 37.5982 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: 1.84
• LOG S: -4.16
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3