N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

• ChemBase编号: 770228
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(noc2c1CCCC2)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2noc3c2CCCC3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O3/c25-19-17(23-20(26)18-14-6-2-4-8-16(14)27-24-18)13-5-1-3-7-15(13)21(19)9-11-22-12-10-21/h1,3,5,7,17,19,22,25H,2,4,6,8-12H2,(H,23,26)/t17-,19+/m1/s1
• InChIKey: OEOGRCNJPAKPLP-MJGOQNOKSA-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]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
• 别名: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.098941
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3863909
• LogD (pH = 7.4): -0.45182642
• Log P: 1.811129
• 摩尔折射率: 102.2716 cm^3
• 极化性: 38.81759 Å^3
• 极化表面积: 87.39 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: 5
• 质子供体: 3
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 2