1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one

• ChemBase编号: 406845
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(CC(=O)N2CC3(CN(CC4CC4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CC1)Cc1c(C)noc1C
• InChI: InChI=1S/C19H29N3O2/c1-14-17(15(2)24-20-14)10-18(23)22-9-7-19(13-22)6-3-8-21(12-19)11-16-4-5-16/h16H,3-13H2,1-2H3
• InChIKey: UJBWOLAXCYOGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 7-(cyclopropylmethyl)-2-[(3,5-dimethyl-4-isoxazolyl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.129773
• LogD (pH = 7.4): -0.91171014
• Log P: 1.2752401
• 摩尔折射率: 94.888 cm^3
• 极化性: 36.169773 Å^3
• 极化表面积: 49.58 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: 2.78
• LOG S: -3.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4