N-[(2R,3R)-2-methoxy-1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 550347
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)Cc1csc(n1)C)cccc2
• InChI: InChI=1S/C26H28N4O3S/c1-17-28-18(16-34-17)15-22(31)30-13-10-26(11-14-30)20-8-4-3-7-19(20)23(24(26)33-2)29-25(32)21-9-5-6-12-27-21/h3-9,12,16,23-24H,10-11,13-15H2,1-2H3,(H,29,32)/t23-,24+/m1/s1
• InChIKey: LYPWZCFFFWRESO-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.420962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2663057
• LogD (pH = 7.4): 2.2676587
• Log P: 2.2676797
• 摩尔折射率: 129.4751 cm^3
• 极化性: 49.863457 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 3.52
• LOG S: -5.73
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4