{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 486507
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: [C@H]12C([C@H](C1)CC=C2CNCc1c(N2CCOCC2)nccc1)(C)C
• Canonical SMILES: CC1(C)[C@H]2CC=C([C@@H]1C2)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C20H29N3O/c1-20(2)17-6-5-15(18(20)12-17)13-21-14-16-4-3-7-22-19(16)23-8-10-24-11-9-23/h3-5,7,17-18,21H,6,8-14H2,1-2H3/t17-,18-/m0/s1
• InChIKey: PQBPIGHJNACMOX-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.083409816
• LogD (pH = 7.4): 1.5853308
• Log P: 2.8373904
• 摩尔折射率: 99.2014 cm^3
• 极化性: 37.98823 Å^3
• 极化表面积: 37.39 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: 3.54
• LOG S: -3.35
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5