(1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 464783
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: [C@@H]1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)[C@@H]2O[C@H]([C@@H]1N)C=C2
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1N)O2)CC1CCN(CC1)C
• InChI: InChI=1S/C23H33N3O3/c1-25-12-9-17(10-13-25)15-26(14-11-16-3-5-18(28-2)6-4-16)23(27)21-19-7-8-20(29-19)22(21)24/h3-8,17,19-22H,9-15,24H2,1-2H3/t19-,20+,21-,22+/m1/s1
• InChIKey: ZYGOTHNOWRYYTG-MBDNFAEBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,3R,4S)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,3R*,4S*)-3-amino-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 17.963358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5964932
• LogD (pH = 7.4): -1.4343042
• Log P: 1.3416252
• 摩尔折射率: 114.9099 cm^3
• 极化性: 44.835808 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.48
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 7