(2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 670136
• 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(Cc1[nH]nc(c1)C)CC2
• Canonical SMILES: OCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-15-13-16(23-22-15)14-25-9-7-21(8-10-25)18-6-4-3-5-17(18)19(20(21)27)24(2)11-12-26/h3-6,13,19-20,26-27H,7-12,14H2,1-2H3,(H,22,23)/t19-,20+/m1/s1
• InChIKey: BWVRMNSBVDFACF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[(2-hydroxyethyl)(methyl)amino]-1'-[(5-methyl-2H-pyrazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[(2-hydroxyethyl)(methyl)amino]-1'-[(3-methyl-1H-pyrazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.819266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2293944
• LogD (pH = 7.4): -0.89235806
• Log P: 0.75996697
• 摩尔折射率: 107.9989 cm^3
• 极化性: 41.495247 Å^3
• 极化表面积: 75.62 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: 3
• Log P: 1.05
• LOG S: -1.79
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5