4-[(2R,3R)-2-hydroxy-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase编号: 363658
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: C12([C@H]([C@H](N3CC(=O)NCC3)c3c1cccc3)O)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: O=C1NCCN(C1)[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccn1C
• InChI: InChI=1S/C23H28N4O3/c1-25-11-4-7-18(25)22(30)26-12-8-23(9-13-26)17-6-3-2-5-16(17)20(21(23)29)27-14-10-24-19(28)15-27/h2-7,11,20-21,29H,8-10,12-15H2,1H3,(H,24,28)/t20-,21+/m1/s1
• InChIKey: GABHZSWSWFKUQR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2R,3R)-2-hydroxy-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 4-[(2R,3R)-2-hydroxy-1'-(1-methylpyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 4-{(2R*,3R*)-2-hydroxy-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7028311
• LogD (pH = 7.4): 0.33841002
• Log P: 0.3978625
• 摩尔折射率: 114.2468 cm^3
• 极化性: 43.6568 Å^3
• 极化表面积: 77.81 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: 2
• Log P: 0.45
• LOG S: -2.56
• 极化表面积: 77.81 Å^2
• 可自由旋转的化学键: 2