2-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]acetic acid

• ChemBase编号: 442878
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC(=O)O
• InChI: InChI=1S/C18H24N2O3/c1-23-14-4-2-12(3-5-14)15-10-20(11-16(21)22)17-13-6-8-19(9-7-13)18(15)17/h2-5,13,15,17-18H,6-11H2,1H3,(H,21,22)/t15-,17+,18+/m0/s1
• InChIKey: VTKKBSJTMRRXDK-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4059951
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5629622
• LogD (pH = 7.4): -1.2883835
• Log P: -1.2850373
• 摩尔折射率: 87.5842 cm^3
• 极化性: 34.402782 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.95
• LOG S: -5.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4