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

• ChemBase编号: 776109
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@H]1(NC(=O)C2CCOCC2)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O=C(C1CCOCC1)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C19H26N2O3/c22-17-16(21-18(23)13-5-11-24-12-6-13)14-3-1-2-4-15(14)19(17)7-9-20-10-8-19/h1-4,13,16-17,20,22H,5-12H2,(H,21,23)/t16-,17+/m1/s1
• InChIKey: WXGSYRNSMZLCLL-SJORKVTESA-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]oxane-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]oxane-4-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.248111
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7863247
• LogD (pH = 7.4): -1.8519248
• Log P: 0.41121674
• 摩尔折射率: 91.7681 cm^3
• 极化性: 36.12344 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: 1.04
• LOG S: -2.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2