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

• ChemBase编号: 743792
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1)NCc1ccco1
• InChI: InChI=1S/C22H24N4O3/c27-20-19(26-12-9-23-15-26)17-5-1-2-6-18(17)22(20)7-10-25(11-8-22)21(28)24-14-16-4-3-13-29-16/h1-6,9,12-13,15,19-20,27H,7-8,10-11,14H2,(H,24,28)/t19-,20+/m1/s1
• InChIKey: GOZSSHBUXUFBCW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-(furan-2-ylmethyl)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-N-(furan-2-ylmethyl)-2-hydroxy-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-N-(2-furylmethyl)-2-hydroxy-3-(1H-imidazol-1-yl)-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.755869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.63831824
• LogD (pH = 7.4): 1.1025102
• Log P: 1.1600676
• 摩尔折射率: 107.7071 cm^3
• 极化性: 41.203674 Å^3
• 极化表面积: 83.53 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: 1.1
• LOG S: -3.0
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 3