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

• ChemBase编号: 555207
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1)Cc1sccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccs1
• InChI: InChI=1S/C25H29N3O4S/c1-16-13-27(14-17(2)32-16)23(29)18-8-10-26(11-9-18)21-7-3-6-20-22(21)25(31)28(24(20)30)15-19-5-4-12-33-19/h3-7,12,16-18H,8-11,13-15H2,1-2H3/t16-,17+
• InChIKey: GHPRNHZVUKYCSO-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9905455
• LogD (pH = 7.4): 2.9906657
• Log P: 2.990667
• 摩尔折射率: 128.0522 cm^3
• 极化性: 47.947514 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 3.49
• LOG S: -5.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4