(1R,4S)-2-{2-[3-(2-methylphenoxy)azetidin-1-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 361851
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)c2c(N3CC(C3)Oc3c(C)cccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1N1CC(C1)Oc1ccccc1C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C22H25N3O2/c1-15-5-2-3-7-20(15)27-18-13-24(14-18)21-19(6-4-10-23-21)22(26)25-12-16-8-9-17(25)11-16/h2-7,10,16-18H,8-9,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: ZXXSEIHVWSCRMH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-{2-[3-(2-methylphenoxy)azetidin-1-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-{2-[3-(2-methylphenoxy)azetidin-1-yl]pyridine-3-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-({2-[3-(2-methylphenoxy)-1-azetidinyl]-3-pyridinyl}carbonyl)-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.474676
• LogD (pH = 7.4): 3.6014504
• Log P: 3.6033535
• 摩尔折射率: 105.3618 cm^3
• 极化性: 39.8271 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.38
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4