8-(cyclohex-3-en-1-ylmethyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 576365
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C2(CCN(CC2)CC2CC=CCC2)CCC1=O)OC
• Canonical SMILES: CON1C(=O)CCC21CCN(CC2)CC1CCC=CC1
• InChI: InChI=1S/C16H26N2O2/c1-20-18-15(19)7-8-16(18)9-11-17(12-10-16)13-14-5-3-2-4-6-14/h2-3,14H,4-13H2,1H3
• InChIKey: IEFSKIHHDDTVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-en-1-ylmethyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(cyclohex-3-en-1-ylmethyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3-cyclohexen-1-ylmethyl)-1-methoxy-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9454263
• LogD (pH = 7.4): -0.9140744
• Log P: 1.4981061
• 摩尔折射率: 80.7071 cm^3
• 极化性: 31.197205 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.95
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3