3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide

• ChemBase编号: 752482
• 分子式: C21H36N2O2
• 平均质量: 348.52274
• 单一同位素质量: 348.2776784
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H36N2O2/c1-21(2)18-6-5-17(19(21)14-18)15-23-11-8-16(9-12-23)4-7-20(24)22-10-13-25-3/h5,16,18-19H,4,6-15H2,1-3H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: JCVXUTZGPBIGNJ-OALUTQOASA-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)-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-N-(2-methoxyethyl)propanamide
• 别名: 3-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.878424
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1279259
• LogD (pH = 7.4): -0.03845732
• Log P: 2.3056755
• 摩尔折射率: 103.5442 cm^3
• 极化性: 40.408535 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7