(2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-[(1-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 411779
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCO)C)O)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1nccn1C)C
• InChI: InChI=1S/C21H30N4O2/c1-23-12-9-22-18(23)15-25-10-7-21(8-11-25)17-6-4-3-5-16(17)19(20(21)27)24(2)13-14-26/h3-6,9,12,19-20,26-27H,7-8,10-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: KIHVGWKPRNXVOA-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.896132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.816236
• LogD (pH = 7.4): -0.84666765
• Log P: 0.5827842
• 摩尔折射率: 107.021 cm^3
• 极化性: 41.501644 Å^3
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.34
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5