1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 477963
• 分子式: C24H26N2O
• 平均质量: 358.47604
• 单一同位素质量: 358.20451346
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)c1ccc(cc1)C1CNCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C24H26N2O/c27-23(20-7-5-18(6-8-20)21-10-14-25-17-21)26-15-12-24(13-16-26)11-9-19-3-1-2-4-22(19)24/h1-9,11,21,25H,10,12-17H2
• InChIKey: SVFYJTVRWHDLPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[4-(pyrrolidin-3-yl)benzoyl]spiro[indene-1,4'-piperidine]
• 别名: 1'-[4-(3-pyrrolidinyl)benzoyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1123291
• LogD (pH = 7.4): 0.29736724
• Log P: 3.3513985
• 摩尔折射率: 111.2891 cm^3
• 极化性: 42.13573 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.21
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2