N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 748251
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C21H29N3O2/c1-13-8-14(2)21-17(9-13)16(15(3)22-21)10-20(25)23-18-11-26-12-19(18)24-6-4-5-7-24/h8-9,18-19,22H,4-7,10-12H2,1-3H3,(H,23,25)/t18-,19-/m0/s1
• InChIKey: QWMPBMFQFTULCP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.169314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15903288
• LogD (pH = 7.4): 1.928298
• Log P: 2.6783693
• 摩尔折射率: 104.3781 cm^3
• 极化性: 41.214317 Å^3
• 极化表面积: 57.36 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.43
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4