N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 328987
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CCc1sccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1cccnc1)CCc1cccs1
• InChI: InChI=1S/C26H27N3O3S/c30-22(10-9-19-6-4-16-33-19)29-14-11-26(12-15-29)21-8-2-1-7-20(21)23(24(26)31)28-25(32)18-5-3-13-27-17-18/h1-8,13,16-17,23-24,31H,9-12,14-15H2,(H,28,32)/t23-,24+/m1/s1
• InChIKey: WJJPGNFCLSTYLI-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-1'-[3-(thiophen-2-yl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-{(2R*,3R*)-2-hydroxy-1'-[3-(2-thienyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.3189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4233925
• LogD (pH = 7.4): 2.4283805
• Log P: 2.428445
• 摩尔折射率: 127.4637 cm^3
• 极化性: 48.89145 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -5.5
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5