2-cyclopentyl-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 539806
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)C3CCCC3)CC2)c(nc(o1)C)C
• Canonical SMILES: O=C1CCC2(CN1C1CCCC1)CCN(CC2)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C20H29N3O3/c1-14-18(26-15(2)21-14)19(25)22-11-9-20(10-12-22)8-7-17(24)23(13-20)16-5-3-4-6-16/h16H,3-13H2,1-2H3
• InChIKey: NVHPGWVKNOWRMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopentyl-9-(dimethyl-1,3-oxazole-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopentyl-9-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.62680924
• LogD (pH = 7.4): 0.62681085
• Log P: 0.62681085
• 摩尔折射率: 98.1242 cm^3
• 极化性: 37.523743 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.28
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2