[(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 647126
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: c1([nH]c2c(c1C)cccc2F)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1[nH]c2c(c1C)cccc2F
• InChI: InChI=1S/C21H28FN3O2/c1-14-17-6-5-7-18(22)20(17)23-19(14)21(27)25-11-15(16(12-25)13-26)10-24-8-3-2-4-9-24/h5-7,15-16,23,26H,2-4,8-13H2,1H3/t15-,16-/m1/s1
• InChIKey: QFPWSBWWXKCTKG-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(7-fluoro-3-methyl-1H-indole-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(7-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 11.833548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4988661
• LogD (pH = 7.4): -0.12056945
• Log P: 1.8507367
• 摩尔折射率: 105.1642 cm^3
• 极化性: 40.737015 Å^3
• 极化表面积: 59.57 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: 0.72
• LOG S: -2.54
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 4