4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 839161
• 分子式: C30H32N4O4S
• 平均质量: 544.66448
• 单一同位素质量: 544.21442652
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CCC1)Cc1nc(cs1)c1ccccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C30H32N4O4S/c1-19-14-33(15-20(2)38-19)28(35)22-10-7-13-32(16-22)25-12-6-11-23-27(25)30(37)34(29(23)36)17-26-31-24(18-39-26)21-8-4-3-5-9-21/h3-6,8-9,11-12,18-20,22H,7,10,13-17H2,1-2H3/t19-,20+,22?
• InChIKey: YETZMJRCXPESDK-RLAPIPATSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]isoindole-1,3-dione
• 别名: 4-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9986713
• LogD (pH = 7.4): 3.9987276
• Log P: 3.9987283
• 摩尔折射率: 150.3079 cm^3
• 极化性: 57.974777 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.38
• LOG S: -6.2
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 5