{[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 635702
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1ncccc1)CC=C)CN(C(=O)C1CC1)C2
• Canonical SMILES: C=CCN(Cc1ccccn1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C1CC1
• InChI: InChI=1S/C19H25N3O/c1-2-9-21(10-15-5-3-4-8-20-15)11-16-17-12-22(13-18(16)17)19(23)14-6-7-14/h2-5,8,14,16-18H,1,6-7,9-13H2/t16-,17-,18+
• InChIKey: HEFFSQNLZSMTDW-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[(1R,5S,6R)-3-cyclopropanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• 别名: N-{[(1R*,5S*,6r)-3-(cyclopropylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(pyridin-2-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.66094387
• LogD (pH = 7.4): 0.99638367
• Log P: 1.3808718
• 摩尔折射率: 90.9628 cm^3
• 极化性: 35.519554 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7