N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]naphthalene-1-carboxamide

• ChemBase编号: 778818
• 分子式: C24H24N2O2
• 平均质量: 372.45956
• 单一同位素质量: 372.18377802
• SMILES: [C@H]1(NC(=O)c2c3c(ccc2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1cccc2c1cccc2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C24H24N2O2/c27-22-21(19-9-3-4-11-20(19)24(22)12-14-25-15-13-24)26-23(28)18-10-5-7-16-6-1-2-8-17(16)18/h1-11,21-22,25,27H,12-15H2,(H,26,28)/t21-,22+/m1/s1
• InChIKey: JZRBDOXLWILSIR-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]naphthalene-1-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 13.766194
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.36368006
• LogD (pH = 7.4): 0.5707139
• Log P: 2.833862
• 摩尔折射率: 110.1381 cm^3
• 极化性: 43.881382 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.2
• LOG S: -4.65
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2