7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 408420
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(=O)N2CC3(CN(CC4CC4)CCC3)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC2(C1)CCCN(C2)CC1CC1)C
• InChI: InChI=1S/C18H27N3O2/c1-13-16(14(2)23-19-13)17(22)21-9-7-18(12-21)6-3-8-20(11-18)10-15-4-5-15/h15H,3-12H2,1-2H3
• InChIKey: MIDBVOAAGIGOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(dimethyl-1,2-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): -2.0836596
• LogD (pH = 7.4): -0.77952296
• Log P: 1.2950747
• 摩尔折射率: 90.8366 cm^3
• 极化性: 34.127094 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3