1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 436036
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(19-15-20(28-17-19)16-24-11-13-27-14-12-24)25-9-7-23(8-10-25)6-5-18-3-1-2-4-21(18)23/h1-6,15,17H,7-14,16H2
• InChIKey: DNWHYPMKYDYQAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[5-(4-morpholinylmethyl)-3-furoyl]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): 2.066075
• LogD (pH = 7.4): 2.3899112
• Log P: 2.3960915
• 摩尔折射率: 110.5542 cm^3
• 极化性: 41.57786 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.77
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3