(2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-inden-2-yl}formamido)propanamide

• ChemBase编号: 373935
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(N2C[C@@H](O[C@@H](C2)C)C)(C(=O)N[C@H](C(=O)N)C)Cc2c(C1)cccc2
• Canonical SMILES: C[C@@H](C(=O)N)NC(=O)C1(Cc2c(C1)cccc2)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C19H27N3O3/c1-12-10-22(11-13(2)25-12)19(18(24)21-14(3)17(20)23)8-15-6-4-5-7-16(15)9-19/h4-7,12-14H,8-11H2,1-3H3,(H2,20,23)(H,21,24)/t12-,13+,14-/m0/s1
• InChIKey: UZFZVTGXCZWZAZ-MJBXVCDLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2,3-dihydro-1H-inden-2-yl}formamido)propanamide
• IUPAC传统名: (2S)-2-({2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroinden-2-yl}formamido)propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-[(2R,6S)-2,6-dimethyl-4-morpholinyl]-2-indanecarboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.650564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41981217
• LogD (pH = 7.4): 1.2473087
• Log P: 1.2802778
• 摩尔折射率: 95.4916 cm^3
• 极化性: 37.44861 Å^3
• 极化表面积: 84.66 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4