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

• ChemBase编号: 501822
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CN1[C@@H]2C[C@H](C1)CC2)C)C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H25N3O/c1-12-13(2)21-18-6-4-14(8-17(12)18)9-20-19(23)11-22-10-15-3-5-16(22)7-15/h4,6,8,15-16,21H,3,5,7,9-11H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: ZFEUFZDWPLIZTF-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-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.744382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.11291591
• LogD (pH = 7.4): 1.6575797
• Log P: 2.4226773
• 摩尔折射率: 93.2338 cm^3
• 极化性: 36.934284 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.97
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 4