8-(cyclohex-3-ene-1-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 754362
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1CC=CCC1)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC2(CC1=O)CCN(CC2)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H30N2O3/c1-28-20-9-5-6-18(14-20)16-25-17-23(15-21(25)26)10-12-24(13-11-23)22(27)19-7-3-2-4-8-19/h2-3,5-6,9,14,19H,4,7-8,10-13,15-17H2,1H3
• InChIKey: QPICZAXRGFUINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(cyclohex-3-ene-1-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(cyclohex-3-ene-1-carbonyl)-2-[(3-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-(3-cyclohexen-1-ylcarbonyl)-2-(3-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1754193
• LogD (pH = 7.4): 2.1754208
• Log P: 2.175421
• 摩尔折射率: 110.215 cm^3
• 极化性: 42.296432 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4