3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 432566
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H36N2O2/c1-22(2)19-5-4-18(20(22)15-19)16-23-9-7-17(8-10-23)3-6-21(25)24-11-13-26-14-12-24/h4,17,19-20H,3,5-16H2,1-2H3/t19-,20-/m0/s1
• InChIKey: FZWWHXMGTBVLGR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)propanoyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0757749
• LogD (pH = 7.4): 0.013693776
• Log P: 2.3578267
• 摩尔折射率: 106.4719 cm^3
• 极化性: 41.52045 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: 3.55
• LOG S: -2.37
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5