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

• ChemBase编号: 539045
• 分子式: C21H25ClN2O
• 平均质量: 356.889
• 单一同位素质量: 356.16554111
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(Cc1cc(Cl)ccc1)C)O)CCNCC2
• Canonical SMILES: Clc1cccc(c1)CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C21H25ClN2O/c1-24(14-15-5-4-6-16(22)13-15)19-17-7-2-3-8-18(17)21(20(19)25)9-11-23-12-10-21/h2-8,13,19-20,23,25H,9-12,14H2,1H3/t19-,20+/m1/s1
• InChIKey: QKKMKQYQOYMGHX-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7499285
• LogD (pH = 7.4): -0.06501719
• Log P: 3.3155105
• 摩尔折射率: 103.0603 cm^3
• 极化性: 40.49304 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 3.4
• LOG S: -3.69
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 3