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

• ChemBase编号: 707448
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)CC(C)C)CC1)O)CCNCC2
• Canonical SMILES: CC(CC(=O)N1CCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H33N3O2/c1-16(2)15-19(26)24-11-13-25(14-12-24)20-17-5-3-4-6-18(17)22(21(20)27)7-9-23-10-8-22/h3-6,16,20-21,23,27H,7-15H2,1-2H3/t20-,21+/m1/s1
• InChIKey: JHGSBMLMJSHFOV-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperazin-1-yl}-3-methylbutan-1-one
• 别名: (2R*,3R*)-3-[4-(3-methylbutanoyl)-1-piperazinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904517
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5844586
• LogD (pH = 7.4): -1.065301
• Log P: 1.4931302
• 摩尔折射率: 107.7407 cm^3
• 极化性: 42.404644 Å^3
• 极化表面积: 55.81 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.38
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3