methyl (1R,5S,6R)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase编号: 467428
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCC3(C=Cc4c3cccc4)CC1)CN(C2)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H26N2O2/c1-25-20(24)23-13-17-16(18(17)14-23)12-22-10-8-21(9-11-22)7-6-15-4-2-3-5-19(15)21/h2-7,16-18H,8-14H2,1H3/t16-,17-,18+
• InChIKey: PKROMGDORWELOT-NNZMDNLPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,5S,6R)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC传统名: methyl (1R,5S,6R)-6-{spiro[indene-1,4'-piperidine]-1'-ylmethyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
• 别名: methyl (1R*,5S*,6r)-6-(1'H-spiro[indene-1,4'-piperidin]-1'-ylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2088089
• LogD (pH = 7.4): -0.23070468
• Log P: 2.2425544
• 摩尔折射率: 99.7073 cm^3
• 极化性: 38.294167 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3