(2R,4S)-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 412976
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: n1(c(c(c2c1cccc2)C#N)C)CC(=O)N1[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: N#Cc1c(C)n(c2c1cccc2)CC(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C18H19N3O4/c1-11-14(9-19)13-4-2-3-5-15(13)21(11)10-17(23)20-7-6-12(22)8-16(20)18(24)25/h2-5,12,16,22H,6-8,10H2,1H3,(H,24,25)/t12-,16+/m0/s1
• InChIKey: DZJBOBZYMIQTRR-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-[2-(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-[2-(3-cyano-2-methylindol-1-yl)acetyl]-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-[(3-cyano-2-methyl-1H-indol-1-yl)acetyl]-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4958706
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.517911
• LogD (pH = 7.4): -2.8988812
• Log P: 0.4777334
• 摩尔折射率: 90.1669 cm^3
• 极化性: 35.489098 Å^3
• 极化表面积: 106.56 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.96
• 极化表面积: 106.56 Å^2
• 可自由旋转的化学键: 3