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

• ChemBase编号: 583026
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCN(C(=O)c3cocc3)CCC1)CN(C(=O)OC(C)C)C2
• Canonical SMILES: CC(OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCCN(CC1)C(=O)c1ccoc1)C
• InChI: InChI=1S/C20H29N3O4/c1-14(2)27-20(25)23-11-17-16(18(17)12-23)10-21-5-3-6-22(8-7-21)19(24)15-4-9-26-13-15/h4,9,13-14,16-18H,3,5-8,10-12H2,1-2H3/t16-,17-,18+
• InChIKey: DFBOGDQTGBBLMT-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl (1R,5S,6R)-6-{[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: isopropyl (1R,5S,6R)-6-{[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: isopropyl (1R*,5S*,6r)-6-{[4-(3-furoyl)-1,4-diazepan-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): -1.9539062
• LogD (pH = 7.4): -0.18510988
• Log P: 0.8026208
• 摩尔折射率: 101.629 cm^3
• 极化性: 38.940956 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.85
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 5