(1R,5S,6S)-6-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 786404
• 分子式: C17H22N2
• 平均质量: 254.36998
• 单一同位素质量: 254.17829871
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C17H22N2/c1-2-4-13(5-3-1)14-6-8-19(9-7-14)12-17-15-10-18-11-16(15)17/h1-6,15-18H,7-12H2/t15-,16+,17+
• InChIKey: UQUIMGHXPMDHFZ-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r*)-6-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)methyl]-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.7858605
• LogD (pH = 7.4): -3.361602
• Log P: 1.8318614
• 摩尔折射率: 80.3831 cm^3
• 极化性: 31.34833 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.79
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3