(2R,3R)-1'-(pyrazin-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 637517
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(c1nccnc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)c1cnccn1)cccc2
• InChI: InChI=1S/C22H26N4O/c27-21-20(26-12-4-1-5-13-26)17-6-2-3-7-18(17)22(21)8-14-25(15-9-22)19-16-23-10-11-24-19/h1-4,6-7,10-11,16,20-21,27H,5,8-9,12-15H2/t20-,21+/m1/s1
• InChIKey: NVMITNDWTZHUMG-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(pyrazin-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(2-pyrazinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0914782
• LogD (pH = 7.4): 0.53960896
• Log P: 2.0646255
• 摩尔折射率: 108.5404 cm^3
• 极化性: 41.00574 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.0
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 2