1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one

• ChemBase编号: 447732
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)CC(=O)N(CC1)CCCC
• Canonical SMILES: CCCCN1CCN(CC1=O)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H31N3O2/c1-2-3-12-23-13-14-24(15-18(23)25)19-16-6-4-5-7-17(16)21(20(19)26)8-10-22-11-9-21/h4-7,19-20,22,26H,2-3,8-15H2,1H3/t19-,20+/m1/s1
• InChIKey: JBTZWPQXXCCNSB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-2-one
• 别名: 1-butyl-4-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.903849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2037039
• LogD (pH = 7.4): -1.093603
• Log P: 1.2577596
• 摩尔折射率: 103.2477 cm^3
• 极化性: 40.561752 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4