[(2S,6S)-4-[4-(diethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 321114
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1)CC
• InChI: InChI=1S/C23H28N2O3/c1-3-24(4-2)18-11-9-17(10-12-18)22(27)25-13-20-19-7-5-6-8-21(19)28-16-23(20,14-25)15-26/h5-12,20,26H,3-4,13-16H2,1-2H3/t20-,23-/m1/s1
• InChIKey: YJVJHUYBMOTSQM-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[4-(diethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[4-(diethylamino)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[4-(diethylamino)benzoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5122795
• LogD (pH = 7.4): 2.5394518
• Log P: 2.5398095
• 摩尔折射率: 111.5842 cm^3
• 极化性: 42.142918 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.7
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5