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

• ChemBase编号: 700332
• 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)c1occc1
• Canonical SMILES: O=C(c1ccco1)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCNCC2
• InChI: InChI=1S/C24H25N3O3/c28-23(20-8-4-14-29-20)27-21-18-6-1-2-7-19(18)24(9-12-25-13-10-24)22(21)30-16-17-5-3-11-26-15-17/h1-8,11,14-15,21-22,25H,9-10,12-13,16H2,(H,27,28)/t21-,22+/m1/s1
• InChIKey: JEOKQEWULPGOBT-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-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-2-(3-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.100209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2247232
• LogD (pH = 7.4): -0.46502757
• Log P: 2.0545592
• 摩尔折射率: 113.2857 cm^3
• 极化性: 43.8037 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: 2.42
• LOG S: -2.91
• 极化表面积: 76.39 Å^2
• 可自由旋转的化学键: 5