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

• ChemBase编号: 766850
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: C12(c3c([C@H]([C@@H]1O)NCC1(N(C)C)CCCCCC1)cccc3)CCNCC2
• Canonical SMILES: CN(C1(CCCCCC1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C23H37N3O/c1-26(2)22(11-7-3-4-8-12-22)17-25-20-18-9-5-6-10-19(18)23(21(20)27)13-15-24-16-14-23/h5-6,9-10,20-21,24-25,27H,3-4,7-8,11-17H2,1-2H3/t20-,21+/m1/s1
• InChIKey: SGTKJYGCWZOIRI-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.91225
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2633185
• LogD (pH = 7.4): -1.9261174
• Log P: 2.7901971
• 摩尔折射率: 111.8721 cm^3
• 极化性: 44.596043 Å^3
• 极化表面积: 47.53 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: 3
• Log P: 3.18
• LOG S: -3.62
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 4