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

• ChemBase编号: 372172
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCC1)O)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-28-21-20(23-10-11-24-21)26-14-8-22(9-15-26)17-7-3-2-6-16(17)18(19(22)27)25-12-4-5-13-25/h2-3,6-7,10-11,18-19,27H,4-5,8-9,12-15H2,1H3/t18-,19+/m1/s1
• InChIKey: AYMQGKOSNVHAIP-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1434476
• LogD (pH = 7.4): 0.06976218
• Log P: 2.2628572
• 摩尔折射率: 109.7535 cm^3
• 极化性: 41.92554 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.7
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 3