N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 716701
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C21H29N3O3/c1-13-4-5-14(2)21-20(13)16(15(3)22-21)10-19(25)23-17-11-27-12-18(17)24-6-8-26-9-7-24/h4-5,17-18,22H,6-12H2,1-3H3,(H,23,25)/t17-,18-/m0/s1
• InChIKey: IXHBZQUGBAUPTR-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(3R*,4R*)-4-(4-morpholinyl)tetrahydro-3-furanyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.059115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6207359
• LogD (pH = 7.4): 2.044804
• Log P: 2.0540714
• 摩尔折射率: 105.9116 cm^3
• 极化性: 41.894363 Å^3
• 极化表面积: 66.59 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: 2.0
• LOG S: -3.62
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 4