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

• ChemBase编号: 615477
• 分子式: C25H25N3O4
• 平均质量: 431.4837
• 单一同位素质量: 431.1845063
• SMILES: C12(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]1OC)cccc3)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1cocc1)cccc2
• InChI: InChI=1S/C25H25N3O4/c1-31-22-21(27-23(29)20-8-4-5-12-26-20)18-6-2-3-7-19(18)25(22)10-13-28(14-11-25)24(30)17-9-15-32-16-17/h2-9,12,15-16,21-22H,10-11,13-14H2,1H3,(H,27,29)/t21-,22+/m1/s1
• InChIKey: YADZXXAPOIABRL-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(furan-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(furan-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(3-furoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.219796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2600353
• LogD (pH = 7.4): 2.260046
• Log P: 2.260052
• 摩尔折射率: 118.66 cm^3
• 极化性: 45.137817 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.09
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3