(2R,3R)-1'-(furan-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 542695
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1cocc1)cccc2
• InChI: InChI=1S/C23H26N2O3/c26-21-20(24-11-4-1-5-12-24)18-6-2-3-7-19(18)23(21)9-13-25(14-10-23)22(27)17-8-15-28-16-17/h1-4,6-8,15-16,20-21,26H,5,9-14H2/t20-,21+/m1/s1
• InChIKey: XYLSIACJXARZFX-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(furan-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(furan-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(3-furoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.90195835
• LogD (pH = 7.4): 0.74221957
• Log P: 2.2357068
• 摩尔折射率: 109.4973 cm^3
• 极化性: 41.432316 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.913219

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.43
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 2