N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 776221
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)n(ncc1)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccnn2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C19H24N4O2/c1-23-15(7-10-21-23)18(24)22-16-13-5-3-4-6-14(13)19(17(16)25-2)8-11-20-12-9-19/h3-7,10,16-17,20H,8-9,11-12H2,1-2H3,(H,22,24)/t16-,17+/m1/s1
• InChIKey: LLXOESFXJFURGE-SJORKVTESA-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-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpyrazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.306247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3837988
• LogD (pH = 7.4): -1.6837149
• Log P: 0.83537304
• 摩尔折射率: 107.22 cm^3
• 极化性: 36.821438 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3