1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one

• ChemBase编号: 554625
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)N1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C18H24N2O3/c1-13-11-14-5-3-4-6-15(14)20(13)9-7-17(22)19-10-8-18(2,23)16(21)12-19/h3-6,11,16,21,23H,7-10,12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: AZVBNNGZLRTKRQ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methyl-1H-indol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methylindol-1-yl)propan-1-one
• 别名: (3S*,4S*)-4-methyl-1-[3-(2-methyl-1H-indol-1-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466529
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7589923
• LogD (pH = 7.4): 0.75899196
• Log P: 0.7589923
• 摩尔折射率: 89.0501 cm^3
• 极化性: 35.582184 Å^3
• 极化表面积: 65.7 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: 2
• Log P: 1.98
• LOG S: -3.2
• 极化表面积: 65.7 Å^2
• 可自由旋转的化学键: 3