{[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine

• ChemBase编号: 385987
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: [C@@H]12[C@@H]([C@H]1CN(Cc1occc1)CC#C)CN(C2)C(=O)C1CCCC1
• Canonical SMILES: C#CCN(Cc1ccco1)C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)C1CCCC1
• InChI: InChI=1S/C20H26N2O2/c1-2-9-21(11-16-8-5-10-24-16)12-17-18-13-22(14-19(17)18)20(23)15-6-3-4-7-15/h1,5,8,10,15,17-19H,3-4,6-7,9,11-14H2/t17-,18-,19+
• InChIKey: YJKHIDARCGZTFU-LDLYASANSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(furan-2-ylmethyl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[(1R,5S,6R)-3-cyclopentanecarbonyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl}(furan-2-ylmethyl)prop-2-yn-1-ylamine
• 别名: N-{[(1R*,5S*,6r)-3-(cyclopentylcarbonyl)-3-azabicyclo[3.1.0]hex-6-yl]methyl}-N-(2-furylmethyl)prop-2-yn-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.34863892
• LogD (pH = 7.4): 1.3900039
• Log P: 1.9632895
• 摩尔折射率: 93.6523 cm^3
• 极化性: 36.1052 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.89
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7