(2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-(pyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 713827
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(14-15-26)19-17-4-2-3-5-18(17)22(20(19)27)8-12-25(13-9-22)21(28)16-6-10-23-11-7-16/h2-7,10-11,19-20,26-27H,8-9,12-15H2,1H3/t19-,20+/m1/s1
• InChIKey: XCQYLBALWISZCW-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-(pyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-(pyridine-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[(2-hydroxyethyl)(methyl)amino]-1'-isonicotinoyl-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4313319
• LogD (pH = 7.4): -0.7030243
• Log P: 0.5433349
• 摩尔折射率: 108.0147 cm^3
• 极化性: 41.574562 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.47
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4