N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

• ChemBase编号: 789264
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@H]1(NC(=O)c2cc3c(OCC3)cc2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H24N2O3/c25-20-19(24-21(26)15-5-6-18-14(13-15)7-12-27-18)16-3-1-2-4-17(16)22(20)8-10-23-11-9-22/h1-6,13,19-20,23,25H,7-12H2,(H,24,26)/t19-,20+/m1/s1
• InChIKey: OFZSZCBJJRLOHI-UXHICEINSA-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]-2,3-dihydro-1-benzofuran-5-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,3-dihydro-1-benzofuran-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.86788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4709398
• LogD (pH = 7.4): -0.5365465
• Log P: 1.7266026
• 摩尔折射率: 103.4607 cm^3
• 极化性: 39.876575 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 3
• Log P: 2.14
• LOG S: -3.69
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2