1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase编号: 430660
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H]([C@@H](CC1)N)O)cc2)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C20H23N3O2/c1-22-17-5-3-2-4-14(17)15-10-13(6-7-18(15)22)11-20(25)23-9-8-16(21)19(24)12-23/h2-7,10,16,19,24H,8-9,11-12,21H2,1H3/t16-,19-/m1/s1
• InChIKey: AHUHCHDESSLNLT-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• 别名: (3R*,4R*)-4-amino-1-[(9-methyl-9H-carbazol-3-yl)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.2200365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8648044
• LogD (pH = 7.4): -0.85652065
• Log P: 1.1136026
• 摩尔折射率: 97.771 cm^3
• 极化性: 40.361584 Å^3
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -4.26
• 极化表面积: 71.49 Å^2
• 可自由旋转的化学键: 2