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

• ChemBase编号: 472760
• 分子式: C21H25ClN2O
• 平均质量: 356.889
• 单一同位素质量: 356.16554111
• SMILES: C12(c3c([C@H]([C@@H]1O)NCCc1ccc(Cl)cc1)cccc3)CCNCC2
• Canonical SMILES: Clc1ccc(cc1)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H25ClN2O/c22-16-7-5-15(6-8-16)9-12-24-19-17-3-1-2-4-18(17)21(20(19)25)10-13-23-14-11-21/h1-8,19-20,23-25H,9-14H2/t19-,20+/m1/s1
• InChIKey: GFAJUSZSPKRMMI-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.912314
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.1328387
• LogD (pH = 7.4): -1.0335517
• Log P: 3.2211237
• 摩尔折射率: 102.5206 cm^3
• 极化性: 40.414505 Å^3
• 极化表面积: 44.29 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: 3
• 质子供体: 3
• Log P: 3.35
• LOG S: -3.65
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 4