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

• ChemBase编号: 350128
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ncccc5)[C@@H]3OC)cccc4)CC2)c(onc1C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)c1c(C)noc1C)cccc2
• InChI: InChI=1S/C26H28N4O4/c1-16-21(17(2)34-29-16)25(32)30-14-11-26(12-15-30)19-9-5-4-8-18(19)22(23(26)33-3)28-24(31)20-10-6-7-13-27-20/h4-10,13,22-23H,11-12,14-15H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
• InChIKey: DYBFIDVBRKPFCE-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -6.32
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1
• Log P: 1.79

JChem

• 摩尔折射率: 127.3298 cm^3
• 极化性: 47.798653 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.072344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8152573
• LogD (pH = 7.4): 1.8152748
• Log P: 1.8152834