(2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 361113
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(C)C)O)CC1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1noc(c1)C1CC1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(2)19-15-5-3-4-6-16(15)22(20(19)26)9-11-25(12-10-22)21(27)17-13-18(28-23-17)14-7-8-14/h3-6,13-14,19-20,26H,7-12H2,1-2H3/t19-,20+/m1/s1
• InChIKey: FHPRSUOJAKARET-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-[(5-cyclopropyl-3-isoxazolyl)carbonyl]-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2696304
• LogD (pH = 7.4): 0.4016901
• Log P: 1.8248358
• 摩尔折射率: 107.2924 cm^3
• 极化性: 40.731384 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 1.04
• LOG S: -2.87
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3