1'-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 662283
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: C(=O)(C1CN(CC1)CCOC)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C21H28N2O2/c1-25-15-14-22-11-7-18(16-22)20(24)23-12-9-21(10-13-23)8-6-17-4-2-3-5-19(17)21/h2-6,8,18H,7,9-16H2,1H3
• InChIKey: ZJPQHGAGQIXGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[1-(2-methoxyethyl)pyrrolidine-3-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3296913
• LogD (pH = 7.4): 0.22420464
• Log P: 1.9097631
• 摩尔折射率: 101.8904 cm^3
• 极化性: 39.026234 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4