(2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 354114
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(OC)cccc1OC)CC2
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)OC
• InChI: InChI=1S/C22H26N2O4/c1-27-16-8-5-9-17(28-2)18(16)21(26)24-12-10-22(11-13-24)15-7-4-3-6-14(15)19(23)20(22)25/h3-9,19-20,25H,10-13,23H2,1-2H3/t19-,20+/m1/s1
• InChIKey: XRUJJSACBYVJLI-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(2,6-dimethoxybenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.611386
• LogD (pH = 7.4): -0.37971914
• Log P: 1.3201385
• 摩尔折射率: 106.7364 cm^3
• 极化性: 41.368526 Å^3
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.29
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 3