9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707439
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2c(C)noc2C)CCC1=O
• InChI: InChI=1S/C17H27N3O2/c1-4-20-12-17(6-5-16(20)21)7-9-19(10-8-17)11-15-13(2)18-22-14(15)3/h4-12H2,1-3H3
• InChIKey: IMMCVEXYDLNAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(3,5-dimethylisoxazol-4-yl)methyl]-2-ethyl-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): -2.0189016
• LogD (pH = 7.4): -0.26662275
• Log P: 0.85147077
• 摩尔折射率: 87.6946 cm^3
• 极化性: 33.21592 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: 1.26
• LOG S: -2.5
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3