3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 695516
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@@H]1[C@@H](N2CCN(CC2)C)COC1
• Canonical SMILES: CN1CCN(CC1)[C@H]1COC[C@@H]1NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C21H30N4O2/c1-13-5-6-14(2)19-18(13)15(3)20(23-19)21(26)22-16-11-27-12-17(16)25-9-7-24(4)8-10-25/h5-6,16-17,23H,7-12H2,1-4H3,(H,22,26)/t16-,17-/m0/s1
• InChIKey: RBDGIFUIXPTKSG-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,4,7-trimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• 别名: 3,4,7-trimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.229175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09060302
• LogD (pH = 7.4): 1.8228145
• Log P: 2.3733873
• 摩尔折射率: 108.6048 cm^3
• 极化性: 42.53092 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3