6-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carboxamide

• ChemBase编号: 410557
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1ncc(C(=O)N)cc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)c1ccc(cn1)C(=O)N)cccc2
• InChI: InChI=1S/C22H23N5O2/c23-21(29)15-5-6-18(25-13-15)26-10-7-22(8-11-26)17-4-2-1-3-16(17)19(20(22)28)27-12-9-24-14-27/h1-6,9,12-14,19-20,28H,7-8,10-11H2,(H2,23,29)/t19-,20+/m1/s1
• InChIKey: HBAHONCVWLIMPS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,3R)-2-hydroxy-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]pyridine-3-carboxamide
• 别名: 6-[(2R*,3R*)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.665875
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7632585
• LogD (pH = 7.4): 1.3180153
• Log P: 1.3768686
• 摩尔折射率: 110.5925 cm^3
• 极化性: 41.301426 Å^3
• 极化表面积: 97.27 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.02
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3