N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 478018
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: [C@H]1(NC(=O)c2cc3nc([nH]c3cc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccc3c(c2)nc([nH]3)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-13-24-17-7-6-14(12-18(17)25-13)21(28)26-19-15-4-2-3-5-16(15)22(20(19)27)8-10-23-11-9-22/h2-7,12,19-20,23,27H,8-11H2,1H3,(H,24,25)(H,26,28)/t19-,20+/m1/s1
• InChIKey: PGNGBOZZQBXVQK-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.198954
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.230391
• LogD (pH = 7.4): -1.0147109
• Log P: 1.2537082
• 摩尔折射率: 107.0391 cm^3
• 极化性: 42.412426 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 4
• Log P: 1.32
• LOG S: -3.07
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 2