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

• ChemBase编号: 597342
• 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)CN1C[C@@H]([C@@H](CC1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C21H36N2O2/c1-21(2)17-8-6-15(18(21)12-17)13-23-11-10-19(22(3)4)16(14-23)7-9-20(24)25-5/h6,16-19H,7-14H2,1-5H3/t16-,17-,18-,19+/m0/s1
• InChIKey: IENIYPZLXRDTIM-CADBVGFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2893298
• LogD (pH = 7.4): -1.0226161
• Log P: 2.450556
• 摩尔折射率: 103.7278 cm^3
• 极化性: 40.80403 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.03
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5