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

• ChemBase编号: 532809
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c2n(nc1)cccn2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cnn3c2nccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23N5O2/c1-28-18-17(25-20(27)15-13-24-26-12-4-9-23-19(15)26)14-5-2-3-6-16(14)21(18)7-10-22-11-8-21/h2-6,9,12-13,17-18,22H,7-8,10-11H2,1H3,(H,25,27)/t17-,18+/m1/s1
• InChIKey: BOVDZJPVGOTOFE-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]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.645947
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0519164
• LogD (pH = 7.4): -1.3517705
• Log P: 1.1672387
• 摩尔折射率: 116.1547 cm^3
• 极化性: 40.315483 Å^3
• 极化表面积: 80.55 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: 1.76
• LOG S: -3.46
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 3