2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase编号: 698539
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)CN1[C@@H]2C[C@H](C1)CC2)C
• Canonical SMILES: O=C(CN1C[C@H]2C[C@@H]1CC2)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C20H27N3O/c1-12-6-16(20-18(7-12)13(2)14(3)22-20)9-21-19(24)11-23-10-15-4-5-17(23)8-15/h6-7,15,17,22H,4-5,8-11H2,1-3H3,(H,21,24)/t15-,17+/m1/s1
• InChIKey: VZNLADGELXNJMP-WBVHZDCISA-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-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC传统名: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide
• 别名: 2-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.788921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2923537
• LogD (pH = 7.4): 2.0664754
• Log P: 2.9360986
• 摩尔折射率: 98.275 cm^3
• 极化性: 38.700325 Å^3
• 极化表面积: 48.13 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.47
• 极化表面积: 48.13 Å^2