4-{3-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 639027
• 分子式: C20H29NO3
• 平均质量: 331.44916
• 单一同位素质量: 331.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H29NO3/c1-19(2,24)10-8-15-5-3-6-16(11-15)18(23)21-12-17-7-4-9-20(17,13-21)14-22/h3,5-6,11,17,22,24H,4,7-10,12-14H2,1-2H3/t17-,20+/m1/s1
• InChIKey: ARJZCUJLYQPDAC-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-(3-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl}phenyl)-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 14.891633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1480854
• LogD (pH = 7.4): 2.1480856
• Log P: 2.1480856
• 摩尔折射率: 95.6145 cm^3
• 极化性: 36.802666 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 0.99
• LOG S: -2.46
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5