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

• ChemBase编号: 637381
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(nccc1)OCC)CC2
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H25N3O3/c1-2-27-19-15(7-5-11-23-19)20(26)24-12-9-21(10-13-24)16-8-4-3-6-14(16)17(22)18(21)25/h3-8,11,17-18,25H,2,9-10,12-13,22H2,1H3/t17-,18+/m1/s1
• InChIKey: WXVKVFLMDKKSDP-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2-ethoxypyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2-ethoxypyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(2-ethoxy-3-pyridinyl)carbonyl]-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): -1.7201809
• LogD (pH = 7.4): -0.48845556
• Log P: 1.2114028
• 摩尔折射率: 103.1784 cm^3
• 极化性: 39.797424 Å^3
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 3