N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase编号: 847220
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(c1cc(NCC[C@H]2[C@H]3C=C[C@H](C3)C2)ccn1)N1CCOCC1
• Canonical SMILES: O=C(c1nccc(c1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)N1CCOCC1
• InChI: InChI=1S/C19H25N3O2/c23-19(22-7-9-24-10-8-22)18-13-17(4-6-21-18)20-5-3-16-12-14-1-2-15(16)11-14/h1-2,4,6,13-16H,3,5,7-12H2,(H,20,21)/t14-,15+,16-/m1/s1
• InChIKey: BZJKJVZDVFMMPD-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(morpholine-4-carbonyl)pyridin-4-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-(4-morpholinylcarbonyl)-4-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4052255
• LogD (pH = 7.4): 1.4774048
• Log P: 1.4784139
• 摩尔折射率: 95.9028 cm^3
• 极化性: 35.611336 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.49
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5