N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 329419
• 分子式: C27H29N3O4
• 平均质量: 459.53686
• 单一同位素质量: 459.21580642
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ncccc5)[C@@H]3OC)cccc4)CC2)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)cccc2
• InChI: InChI=1S/C27H29N3O4/c1-17-16-20(18(2)34-17)26(32)30-14-11-27(12-15-30)21-9-5-4-8-19(21)23(24(27)33-3)29-25(31)22-10-6-7-13-28-22/h4-10,13,16,23-24H,11-12,14-15H2,1-3H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: RDPGQQHTJASPPV-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-[(2R*,3R*)-1'-(2,5-dimethyl-3-furoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.218139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6591578
• LogD (pH = 7.4): 2.6591685
• Log P: 2.6591747
• 摩尔折射率: 128.9594 cm^3
• 极化性: 48.663822 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: 2.93
• LOG S: -6.13
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 3