N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 464505
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(C(=O)N[C@H]3[C@@H](C4(c5c3cccc5)CCNCC4)O)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H23N5O2/c1-13-10-23-19-15(11-24-26(19)12-13)20(28)25-17-14-4-2-3-5-16(14)21(18(17)27)6-8-22-9-7-21/h2-5,10-12,17-18,22,27H,6-9H2,1H3,(H,25,28)/t17-,18+/m1/s1
• InChIKey: CNSLVQBBUUQTPC-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.644071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.160006
• LogD (pH = 7.4): -1.2255635
• Log P: 1.0375335
• 摩尔折射率: 116.4447 cm^3
• 极化性: 40.1667 Å^3
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 2