N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 413221
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2nn3c(n2)nccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H22N6O2/c1-28-16-15(23-18(27)17-24-19-22-9-4-12-26(19)25-17)13-5-2-3-6-14(13)20(16)7-10-21-11-8-20/h2-6,9,12,15-16,21H,7-8,10-11H2,1H3,(H,23,27)/t15-,16+/m1/s1
• InChIKey: XVHMWGPISYPXFT-CVEARBPZSA-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]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72968
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8312708
• LogD (pH = 7.4): -1.0325139
• Log P: 1.3928871
• 摩尔折射率: 115.6469 cm^3
• 极化性: 39.465607 Å^3
• 极化表面积: 93.44 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 3