1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one

• ChemBase编号: 529061
• 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)N(C)C)O)CCN(C(=O)CCc1nccnc1)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)20-17-5-3-4-6-18(17)22(21(20)28)9-13-26(14-10-22)19(27)8-7-16-15-23-11-12-24-16/h3-6,11-12,15,20-21,28H,7-10,13-14H2,1-2H3/t20-,21+/m1/s1
• InChIKey: YOGNLGVGBFIIMY-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-(dimethylamino)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-3-(pyrazin-2-yl)propan-1-one
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[3-(2-pyrazinyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9146595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7800562
• LogD (pH = 7.4): -1.1087312
• Log P: 0.31441453
• 摩尔折射率: 107.7941 cm^3
• 极化性: 42.11612 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.99
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4