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

• ChemBase编号: 572598
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCCC2)c2c(C31CCN(CC3)Cc1nccn1C)cccc2
• InChI: InChI=1S/C22H30N4O/c1-24-15-10-23-19(24)16-25-13-8-22(9-14-25)18-7-3-2-6-17(18)20(21(22)27)26-11-4-5-12-26/h2-3,6-7,10,15,20-21,27H,4-5,8-9,11-14,16H2,1H3/t20-,21+/m1/s1
• InChIKey: XVCWNCQGPBPWFG-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1462865
• LogD (pH = 7.4): -0.6641533
• Log P: 1.6786836
• 摩尔折射率: 108.2697 cm^3
• 极化性: 42.001873 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.13
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 3