N-[(2R,3R)-2-methoxy-1'-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase编号: 360267
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: N1=C(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5ccncc5)[C@@H]3OC)cccc4)CC2)CCC(=O)N1C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)C1=NN(C(=O)CC1)C)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-30-21(32)8-7-20(29-30)25(34)31-15-11-26(12-16-31)19-6-4-3-5-18(19)22(23(26)35-2)28-24(33)17-9-13-27-14-10-17/h3-6,9-10,13-14,22-23H,7-8,11-12,15-16H2,1-2H3,(H,28,33)/t22-,23+/m1/s1
• InChIKey: HYBUCLFUUPLZHT-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.789858
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8610735
• LogD (pH = 7.4): 0.8640597
• Log P: 0.8640981
• 摩尔折射率: 129.2634 cm^3
• 极化性: 49.319794 Å^3
• 极化表面积: 104.2 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: 6
• 质子供体: 1
• Log P: 1.65
• LOG S: -5.65
• 极化表面积: 104.2 Å^2
• 可自由旋转的化学键: 3