2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid

• ChemBase编号: 785376
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H22N2O3/c20-13-3-1-2-12(8-13)14-9-19(10-15(21)22)16-11-4-6-18(7-5-11)17(14)16/h1-3,8,11,14,16-17,20H,4-7,9-10H2,(H,21,22)/t14-,16+,17+/m0/s1
• InChIKey: UNQUTTOQSJVPPS-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetic acid
• IUPAC传统名: [(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]acetic acid
• 别名: [(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4848409
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6351631
• LogD (pH = 7.4): -1.4339992
• Log P: -1.4359107
• 摩尔折射率: 83.1019 cm^3
• 极化性: 32.493378 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -4.0
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3