2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 492604
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CCC1)CCn1nc(cc1C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H35N5O4/c1-17-13-18(2)32(28-17)12-11-31-26(34)22-8-5-9-23(24(22)27(31)35)29-10-6-7-21(16-29)25(33)30-14-19(3)36-20(4)15-30/h5,8-9,13,19-21H,6-7,10-12,14-16H2,1-4H3/t19-,20+,21?
• InChIKey: WIXXABGRNRNDDX-WCRBZPEASA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-{3-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-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-[2-(3,5-dimethylpyrazol-1-yl)ethyl]isoindole-1,3-dione
• 别名: 4-(3-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.0667148
• LogD (pH = 7.4): 2.0696945
• Log P: 2.0697327
• 摩尔折射率: 149.1293 cm^3
• 极化性: 51.462883 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.63
• LOG S: -5.45
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5