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

• ChemBase编号: 364498
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N2C[C@@H](O[C@@H](C2)C)C)CC1)CC1CCCCC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCCC1
• InChI: InChI=1S/C27H37N3O4/c1-18-15-29(16-19(2)34-18)25(31)21-11-13-28(14-12-21)23-10-6-9-22-24(23)27(33)30(26(22)32)17-20-7-4-3-5-8-20/h6,9-10,18-21H,3-5,7-8,11-17H2,1-2H3/t18-,19+
• InChIKey: WNQNXKKSOSWOME-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohexylmethyl)-4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(cyclohexylmethyl)-4-{4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl}isoindole-1,3-dione
• 别名: 2-(cyclohexylmethyl)-4-(4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-piperidinyl)-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): 3.467472
• LogD (pH = 7.4): 3.4675944
• Log P: 3.467596
• 摩尔折射率: 132.2947 cm^3
• 极化性: 49.99163 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: 4.73
• LOG S: -4.99
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4