N-(1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-indol-3-yl}propan-2-yl)acetamide

• ChemBase编号: 612527
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(c2c([nH]1)cccc2)CC(NC(=O)C)C)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CC(=O)NC(Cc1c([nH]c2c1cccc2)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)C
• InChI: InChI=1S/C22H27N3O2/c1-14(23-15(2)26)11-19-18-9-5-6-10-20(18)24-21(19)22(27)25-12-16-7-3-4-8-17(16)13-25/h3-6,9-10,14,16-17,24H,7-8,11-13H2,1-2H3,(H,23,26)/t14?,16-,17+
• InChIKey: OOKHXCAOFAVYBU-ZXFUBFMLSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-indol-3-yl}propan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-1H-indol-3-yl}propan-2-yl)acetamide
• 别名: N-(2-{2-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]-1H-indol-3-yl}-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.084404
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1390853
• LogD (pH = 7.4): 2.1390777
• Log P: 2.1390855
• 摩尔折射率: 107.9854 cm^3
• 极化性: 41.826527 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.68
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4