2-({2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 711813
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)c2c(NCC(=O)O)cccc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H26N2O3/c1-18(2)8-13-9-19(3,11-18)12-21(13)17(24)14-6-4-5-7-15(14)20-10-16(22)23/h4-7,13,20H,8-12H2,1-3H3,(H,22,23)/t13-,19-/m1/s1
• InChIKey: YDTOWAFGNZIYTC-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}amino)acetic acid
• 别名: [(2-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• 摩尔折射率: 93.7832 cm^3
• 极化性: 35.46242 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.8530056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4317728
• LogD (pH = 7.4): -0.15350603
• Log P: 3.0832086

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.33