2-[(2-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}phenyl)amino]acetic acid

• ChemBase编号: 722832
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C12(C(C(CN(C(=O)c3c(NCC(=O)O)cccc3)C1)(CN(C2)C)C)O)C
• Canonical SMILES: CN1CC2(C)CN(CC(C1)(C2O)C)C(=O)c1ccccc1NCC(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-18-9-21(3)10-19(2,17(18)26)12-22(11-18)16(25)13-6-4-5-7-14(13)20-8-15(23)24/h4-7,17,20,26H,8-12H2,1-3H3,(H,23,24)
• InChIKey: ZTTBFBKELFFBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}phenyl)amino]acetic acid
• IUPAC传统名: [(2-{9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl}phenyl)amino]acetic acid
• 别名: ({2-[(9-hydroxy-1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]non-3-yl)carbonyl]phenyl}amino)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3682761
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.9362272
• LogD (pH = 7.4): -1.9763826
• Log P: -1.9315006
• 摩尔折射率: 99.466 cm^3
• 极化性: 37.635952 Å^3
• 极化表面积: 93.11 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: 5
• 质子供体: 3
• Log P: 0.39
• LOG S: -2.17
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4