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

• ChemBase编号: 750368
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C)CC)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(nn2CC)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-4-25-17(13-14(2)24-25)20(26)23-18-15-7-5-6-8-16(15)21(19(18)27-3)9-11-22-12-10-21/h5-8,13,18-19,22H,4,9-12H2,1-3H3,(H,23,26)/t18-,19+/m1/s1
• InChIKey: BKAFQDSPDDCTPU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8957207
• LogD (pH = 7.4): -1.1955428
• Log P: 1.3235512
• 摩尔折射率: 116.5601 cm^3
• 极化性: 40.421654 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.97
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4