1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 789624
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C27H38N2O3/c1-27(2)20-7-6-19(24(27)16-20)18-28-14-10-21(11-15-28)32-25-17-22(31-3)8-9-23(25)26(30)29-12-4-5-13-29/h6,8-9,17,20-21,24H,4-5,7,10-16,18H2,1-3H3/t20-,24-/m0/s1
• InChIKey: AMYAYDFDYSGEKH-RDPSFJRHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2758737
• LogD (pH = 7.4): 1.9097526
• Log P: 3.4279666
• 摩尔折射率: 129.084 cm^3
• 极化性: 49.715656 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.88
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5