(1R,3S)-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 525005
• 分子式: C20H23NO3
• 平均质量: 325.40152
• 单一同位素质量: 325.1677936
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H23NO3/c22-18(15-5-6-16(13-15)19(23)24)21-11-9-20(10-12-21)8-7-14-3-1-2-4-17(14)20/h1-4,7-8,15-16H,5-6,9-13H2,(H,23,24)/t15-,16+/m0/s1
• InChIKey: ZIFFZTPTAWHJKM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3369193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.460373
• LogD (pH = 7.4): -0.28536344
• Log P: 2.6504521
• 摩尔折射率: 92.7167 cm^3
• 极化性: 35.470978 Å^3
• 极化表面积: 57.61 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.0
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2