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

• ChemBase编号: 749679
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)ccc(=O)n1C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(=O)n(n2)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H24N4O3/c1-24-16(25)8-7-15(23-24)19(26)22-17-13-5-3-4-6-14(13)20(18(17)27-2)9-11-21-12-10-20/h3-8,17-18,21H,9-12H2,1-2H3,(H,22,26)/t17-,18+/m1/s1
• InChIKey: ORXKKHQPQAZDDR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.639742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4760954
• LogD (pH = 7.4): -1.7759479
• Log P: 0.74305576
• 摩尔折射率: 102.2539 cm^3
• 极化性: 39.050987 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 3