3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 818870
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1([nH]c2c(c1C)cc(cc2)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)cc(cc2)C
• InChI: InChI=1S/C20H28N4O2/c1-13-4-5-16-15(10-13)14(2)19(21-16)20(25)22-17-11-26-12-18(17)24-8-6-23(3)7-9-24/h4-5,10,17-18,21H,6-9,11-12H2,1-3H3,(H,22,25)/t17-,18-/m0/s1
• InChIKey: SJDMAQVKWNYQOK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3R,4R)-4-(4-methylpiperazin-1-yl)oxolan-3-yl]-1H-indole-2-carboxamide
• 别名: 3,5-dimethyl-N-[(3R*,4R*)-4-(4-methyl-1-piperazinyl)tetrahydro-3-furanyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.777024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42118278
• LogD (pH = 7.4): 1.3106455
• Log P: 1.8599659
• 摩尔折射率: 103.5636 cm^3
• 极化性: 40.765022 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: 2.6
• LOG S: -4.02
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 3