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

• ChemBase编号: 448554
• 分子式: C24H27NO3
• 平均质量: 377.47608
• 单一同位素质量: 377.19909373
• SMILES: N1(C(=O)C2(c3ccccc3)CCCC2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)C1(CCCC1)c1ccccc1)cccc3
• InChI: InChI=1S/C24H27NO3/c26-16-23-15-25(14-20(23)19-10-4-5-11-21(19)28-17-23)22(27)24(12-6-7-13-24)18-8-2-1-3-9-18/h1-5,8-11,20,26H,6-7,12-17H2/t20-,23-/m1/s1
• InChIKey: FMRAYQAQTGFJSQ-NFBKMPQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2227263
• LogD (pH = 7.4): 3.222727
• Log P: 3.222727
• 摩尔折射率: 108.1851 cm^3
• 极化性: 42.335583 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -5.46
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3