(2R,3R)-3-amino-1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 557971
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1n[nH]c3c1CCCC3)cccc2
• InChI: InChI=1S/C21H26N4O2/c22-17-13-5-1-3-7-15(13)21(19(17)26)9-11-25(12-10-21)20(27)18-14-6-2-4-8-16(14)23-24-18/h1,3,5,7,17,19,26H,2,4,6,8-12,22H2,(H,23,24)/t17-,19+/m1/s1
• InChIKey: XNGMQKJPNHQCGS-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.644008
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3896651
• LogD (pH = 7.4): -0.15799442
• Log P: 1.5418632
• 摩尔折射率: 104.6391 cm^3
• 极化性: 39.629757 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.68
• LOG S: -2.45
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 1