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

• ChemBase编号: 433622
• 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)N1CCC(Cn3cncc3)CC1)O)CCNCC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC(CC2)Cn2cncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H30N4O/c27-21-20(26-12-5-17(6-13-26)15-25-14-11-24-16-25)18-3-1-2-4-19(18)22(21)7-9-23-10-8-22/h1-4,11,14,16-17,20-21,23,27H,5-10,12-13,15H2/t20-,21+/m1/s1
• InChIKey: GXTYUXPCBRMEHM-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904985
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.6801558
• LogD (pH = 7.4): -3.034603
• Log P: 1.3626819
• 摩尔折射率: 107.8334 cm^3
• 极化性: 42.00423 Å^3
• 极化表面积: 53.32 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: 2
• Log P: 1.24
• LOG S: -1.93
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3