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

• ChemBase编号: 388411
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OCc1cnccc1)NC(=O)c1cocc1
• Canonical SMILES: O=C(c1cocc1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H25N3O3/c28-23(18-7-13-29-16-18)27-21-19-5-1-2-6-20(19)24(8-11-25-12-9-24)22(21)30-15-17-4-3-10-26-14-17/h1-7,10,13-14,16,21-22,25H,8-9,11-12,15H2,(H,27,28)/t21-,22+/m1/s1
• InChIKey: RWPYUVQBUYXKHE-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]furan-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-3-carboxamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-furamide

理论计算性质

JChem

• Acid pKa: 13.0420065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1447449
• LogD (pH = 7.4): -0.3853389
• Log P: 2.134558
• 摩尔折射率: 113.4082 cm^3
• 极化性: 43.800232 Å^3
• 极化表面积: 76.39 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: 5
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.99
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5