1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 763737
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
• InChI: InChI=1S/C21H28N2O2/c1-13-7-14(2)20-18(8-13)17(15(3)22-20)9-19(25)23-10-16-5-4-6-21(16,11-23)12-24/h7-8,16,22,24H,4-6,9-12H2,1-3H3/t16-,21+/m1/s1
• InChIKey: XBRHADAQEHUKKR-IERDGZPVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrol-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: [(3aS*,6aS*)-2-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.052909
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.790385
• LogD (pH = 7.4): 2.7903852
• Log P: 2.7903852
• 摩尔折射率: 100.7556 cm^3
• 极化性: 39.616207 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.19
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3