(1R,2S,4R)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

• ChemBase编号: 559279
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: c1(N(Cc2ccccc2)C)c(CNC(=O)[C@@H]2[C@H]3C=C[C@@H](C2)C3)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)[C@H]1C[C@H]2C[C@@H]1C=C2)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O/c1-25(15-16-6-3-2-4-7-16)21-19(8-5-11-23-21)14-24-22(26)20-13-17-9-10-18(20)12-17/h2-11,17-18,20H,12-15H2,1H3,(H,24,26)/t17-,18+,20+/m1/s1
• InChIKey: VBPXXQRZAZXEPC-HBFSDRIKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,4R)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• IUPAC传统名: (1R,2S,4R)-N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
• 别名: (1R*,2S*,4R*)-N-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.527623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8559005
• LogD (pH = 7.4): 3.5208044
• Log P: 3.5444872
• 摩尔折射率: 106.1858 cm^3
• 极化性: 39.936905 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6