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

• ChemBase编号: 615141
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(nccc1)O)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccnc1O
• InChI: InChI=1S/C19H21N3O3/c20-15-12-4-1-2-6-14(12)19(16(15)23)7-10-22(11-8-19)18(25)13-5-3-9-21-17(13)24/h1-6,9,15-16,23H,7-8,10-11,20H2,(H,21,24)/t15-,16+/m1/s1
• InChIKey: CEHSYMWBXBNEGG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.068735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.569968
• LogD (pH = 7.4): -0.32914194
• Log P: 1.0328907
• 摩尔折射率: 93.9475 cm^3
• 极化性: 36.047928 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.39
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 1