(2R,3R)-1'-(1,2,5-oxadiazole-3-carbonyl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 714352
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(C(=O)c1nonc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)C(=O)c1nonc1)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-19-18(24-10-4-1-5-11-24)15-6-2-3-7-16(15)21(19)8-12-25(13-9-21)20(27)17-14-22-28-23-17/h1-4,6-7,14,18-19,26H,5,8-13H2/t18-,19+/m1/s1
• InChIKey: UICIMIINVVTOKK-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(1,2,5-oxadiazole-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'-(1,2,5-oxadiazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(1,2,5-oxadiazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.913219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0675082
• LogD (pH = 7.4): -0.42333034
• Log P: 1.0701569
• 摩尔折射率: 106.9825 cm^3
• 极化性: 39.715584 Å^3
• 极化表面积: 82.7 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: 6
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.28
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2