3-{1-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 688202
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [C@@H]1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)[C@@H]2O[C@H]([C@@H]1N)C=C2
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1N)O2
• InChI: InChI=1S/C22H29N3O3/c1-14-3-2-4-16(13-14)24-19(26)8-5-15-9-11-25(12-10-15)22(27)20-17-6-7-18(28-17)21(20)23/h2-4,6-7,13,15,17-18,20-21H,5,8-12,23H2,1H3,(H,24,26)/t17-,18+,20-,21+/m1/s1
• InChIKey: HJTKDLZHKXKCGL-JYRKZWEQSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-(1-{[(1R*,2S*,3R*,4S*)-3-amino-7-oxabicyclo[2.2.1]hept-5-en-2-yl]carbonyl}piperidin-4-yl)-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.21867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1085341
• LogD (pH = 7.4): 0.43910727
• Log P: 1.6527594
• 摩尔折射率: 109.6865 cm^3
• 极化性: 41.914963 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.17
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5