1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase编号: 413448
• 分子式: C19H22N2O
• 平均质量: 294.39078
• 单一同位素质量: 294.17321333
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O/c1-13-6-7-14-11-21(12-16(14)8-13)19(22)9-15-10-20-18-5-3-2-4-17(15)18/h2-6,10,14,16,20H,7-9,11-12H2,1H3/t14-,16+/m1/s1
• InChIKey: NCTLCZPYQALLLI-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
• 别名: 3-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.057808
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7927597
• LogD (pH = 7.4): 2.7927597
• Log P: 2.79276
• 摩尔折射率: 89.3503 cm^3
• 极化性: 35.344044 Å^3

Provided by Chembridge

• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 1
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.47