2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

• ChemBase编号: 672441
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1[C@@H]2C[C@H](C1)CC2)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C20H27N3O/c1-3-18-13(2)17-9-14(5-7-19(17)22-18)10-21-20(24)12-23-11-15-4-6-16(23)8-15/h5,7,9,15-16,22H,3-4,6,8,10-12H2,1-2H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: XHWGPLDESAIOKU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765915
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.40967995
• LogD (pH = 7.4): 2.1801703
• Log P: 2.9451995
• 摩尔折射率: 97.7578 cm^3
• 极化性: 38.77983 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.53
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5