(2R,3R)-3-{methyl[2-(oxan-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 821040
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC1CCOCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCC1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-23(13-6-16-7-14-25-15-8-16)19-17-4-2-3-5-18(17)21(20(19)24)9-11-22-12-10-21/h2-5,16,19-20,22,24H,6-15H2,1H3/t19-,20+/m1/s1
• InChIKey: IJZVRWXNMNNBAL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{methyl[2-(oxan-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{methyl[2-(oxan-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.801351
• LogD (pH = 7.4): -2.5702844
• Log P: 1.7753944
• 摩尔折射率: 101.6144 cm^3
• 极化性: 40.052914 Å^3
• 极化表面积: 44.73 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: 1.75
• LOG S: -2.19
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4