N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 348288
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1[nH]ccc1
• Canonical SMILES: O=C(c1ccc[nH]1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H26N4O2/c29-23(20-8-4-12-27-20)28-21-18-6-1-2-7-19(18)24(9-13-25-14-10-24)22(21)30-16-17-5-3-11-26-15-17/h1-8,11-12,15,21-22,25,27H,9-10,13-14,16H2,(H,28,29)/t21-,22+/m1/s1
• InChIKey: WNQVAFAIEVHZEW-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-pyrrole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.517068
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2851074
• LogD (pH = 7.4): -0.52573234
• Log P: 1.9941978
• 摩尔折射率: 115.5311 cm^3
• 极化性: 44.645214 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -3.05
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5