(2R,3R)-3-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 621584
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc3c(non3)cc1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H24N4O2/c1-25(13-14-6-7-17-18(12-14)24-27-23-17)19-15-4-2-3-5-16(15)21(20(19)26)8-10-22-11-9-21/h2-7,12,19-20,22,26H,8-11,13H2,1H3/t19-,20+/m1/s1
• InChIKey: NMKVADJZWJMDGI-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9720786
• LogD (pH = 7.4): -1.2813048
• Log P: 2.0614884
• 摩尔折射率: 104.3323 cm^3
• 极化性: 41.272556 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.81
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3