N-(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)pyridine-4-carboxamide

• ChemBase编号: 444572
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCNC(=O)c1ccncc1)cccc3)CCNCC2
• Canonical SMILES: O=C(c1ccncc1)NCCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H26N4O2/c26-19-18(24-13-14-25-20(27)15-5-9-22-10-6-15)16-3-1-2-4-17(16)21(19)7-11-23-12-8-21/h1-6,9-10,18-19,23-24,26H,7-8,11-14H2,(H,25,27)/t18-,19+/m1/s1
• InChIKey: JUEXGCBZDMSHKB-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]amino}ethyl)pyridine-4-carboxamide
• IUPAC传统名: N-{2-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-ylamino]ethyl}pyridine-4-carboxamide
• 别名: N-(2-{[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]amino}ethyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.716492
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -5.755919
• LogD (pH = 7.4): -3.153816
• Log P: 0.26230952
• 摩尔折射率: 104.2554 cm^3
• 极化性: 40.56038 Å^3
• 极化表面积: 86.28 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: 4
• Log P: 0.46
• LOG S: -2.27
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 5