propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 642013
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(C(=O)c3occc3)CC1)CN(C2)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H27N3O4/c1-2-9-26-19(24)22-12-15-14(16(15)13-22)11-20-5-7-21(8-6-20)18(23)17-4-3-10-25-17/h3-4,10,14-16H,2,5-9,11-13H2,1H3/t14-,15-,16+
• InChIKey: IPVDBRTUDJIXHR-PHZGNYQRSA-N

名称和登记号

名称

• IUPAC标准名: propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: propyl (1R,5S,6R)-6-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: propyl (1R*,5S*,6r)-6-{[4-(2-furoyl)piperazin-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95805365
• LogD (pH = 7.4): 0.5460974
• Log P: 0.7686096
• 摩尔折射率: 96.7463 cm^3
• 极化性: 37.11155 Å^3
• 极化表面积: 66.23 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.73
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 6