N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}acetamide

• ChemBase编号: 552597
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(cc(ccc1OCC(=O)NC[C@@H]1[C@H]2C=C[C@H](C2)C1)c1cnccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC[C@H]1C[C@H]2C[C@@H]1C=C2)c1cccnc1)C
• InChI: InChI=1S/C24H29N3O2/c1-27(2)15-22-12-19(20-4-3-9-25-13-20)7-8-23(22)29-16-24(28)26-14-21-11-17-5-6-18(21)10-17/h3-9,12-13,17-18,21H,10-11,14-16H2,1-2H3,(H,26,28)/t17-,18+,21-/m1/s1
• InChIKey: LSEOCMQVOFVUKQ-LVCYWYKZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}acetamide
• IUPAC传统名: N-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-{2-[(dimethylamino)methyl]-4-(pyridin-3-yl)phenoxy}acetamide
• 别名: N-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-2-[2-[(dimethylamino)methyl]-4-(3-pyridinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.241749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17330296
• LogD (pH = 7.4): 1.6571013
• Log P: 2.4993463
• 摩尔折射率: 116.4023 cm^3
• 极化性: 46.059345 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7