1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 526290
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H22N2O3/c1-17(22)8-9-19(11-15(17)20)16(21)7-6-12-10-18-14-5-3-2-4-13(12)14/h2-5,10,15,18,20,22H,6-9,11H2,1H3/t15-,17-/m0/s1
• InChIKey: XZVFRTIBJIZZKV-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• 别名: (3S*,4S*)-1-[3-(1H-indol-3-yl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.465662
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.70307577
• LogD (pH = 7.4): 0.70307547
• Log P: 0.7030759
• 摩尔折射率: 84.1283 cm^3
• 极化性: 33.818455 Å^3
• 极化表面积: 76.56 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: 1.19
• LOG S: -2.42
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3