ethyl 2-[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate

• ChemBase编号: 449126
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: [C@H]1([C@@H]2[C@H]1CN(C2)CC(=O)OCC)C(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: CCOC(=O)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H25N5O3/c1-2-26-15(24)12-21-10-13-14(11-21)16(13)17(25)22-6-8-23(9-7-22)18-19-4-3-5-20-18/h3-5,13-14,16H,2,6-12H2,1H3/t13-,14+,16+
• InChIKey: AIHFTMNXRLXNCG-FOLVSLTJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• IUPAC传统名: ethyl 2-[(1R,5S,6S)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]acetate
• 别名: ethyl {(1R*,5S*,6r)-6-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-3-azabicyclo[3.1.0]hex-3-yl}acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4438719
• LogD (pH = 7.4): -0.31924564
• Log P: -0.24502718
• 摩尔折射率: 96.6858 cm^3
• 极化性: 36.826797 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.57
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6