(2R,3R)-3-amino-1'-(2-methoxypyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 657413
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1cc(ncc1)OC)CC2
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C20H23N3O3/c1-26-16-12-13(6-9-22-16)19(25)23-10-7-20(8-11-23)15-5-3-2-4-14(15)17(21)18(20)24/h2-6,9,12,17-18,24H,7-8,10-11,21H2,1H3/t17-,18+/m1/s1
• InChIKey: JXTNYMMRVCKWJP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2-methoxypyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-methoxypyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(2-methoxyisonicotinoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.076955
• LogD (pH = 7.4): -0.84526306
• Log P: 0.8545949
• 摩尔折射率: 98.4298 cm^3
• 极化性: 37.955433 Å^3
• 极化表面积: 88.68 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.7
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2