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

• ChemBase编号: 707570
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)c1c(N(C)C)cccc1)CC2
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C22H27N3O2/c1-24(2)18-10-6-4-8-16(18)21(27)25-13-11-22(12-14-25)17-9-5-3-7-15(17)19(23)20(22)26/h3-10,19-20,26H,11-14,23H2,1-2H3/t19-,20+/m1/s1
• InChIKey: QRNAVDUJTLBACY-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1883351
• LogD (pH = 7.4): 0.043663032
• Log P: 1.7435249
• 摩尔折射率: 108.2386 cm^3
• 极化性: 41.151463 Å^3
• 极化表面积: 69.8 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: 2
• Log P: 1.01
• LOG S: -2.73
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2