9-(cyclohex-3-en-1-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 536829
• 分子式: C19H32N2O2
• 平均质量: 320.46958
• 单一同位素质量: 320.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC=CCC1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)CC2CCC=CC2)CCC1=O
• InChI: InChI=1S/C19H32N2O2/c1-23-14-13-21-16-19(8-7-18(21)22)9-11-20(12-10-19)15-17-5-3-2-4-6-17/h2-3,17H,4-16H2,1H3
• InChIKey: LQDJCDPAXCQERS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclohex-3-en-1-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(cyclohex-3-en-1-ylmethyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-cyclohexen-1-ylmethyl)-2-(2-methoxyethyl)-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): -1.7008903
• LogD (pH = 7.4): -1.0385649
• Log P: 1.7800989
• 摩尔折射率: 95.0553 cm^3
• 极化性: 36.722702 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.88
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5