N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide

• ChemBase编号: 753875
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1([C@@H](C[C@@H](NC(=O)c2cc3c([nH]cc3)cc2)C1)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C15H19N3O2/c1-18-8-12(7-13(18)9-19)17-15(20)11-2-3-14-10(6-11)4-5-16-14/h2-6,12-13,16,19H,7-9H2,1H3,(H,17,20)/t12-,13+/m1/s1
• InChIKey: PPCMAPOVGIFHEW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.754076
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8418773
• LogD (pH = 7.4): -0.10055669
• Log P: 0.48283562
• 摩尔折射率: 77.6678 cm^3
• 极化性: 30.830242 Å^3
• 极化表面积: 68.36 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: 3
• 质子供体: 3
• Log P: 0.88
• LOG S: -1.95
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3