(2R,3R)-3-[methyl(propyl)amino]-1'-(4-methylpyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 838762
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC)C)O)CCN(c1nccc(c1)C)CC2
• Canonical SMILES: CCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1nccc(c1)C)C
• InChI: InChI=1S/C23H31N3O/c1-4-13-25(3)21-18-7-5-6-8-19(18)23(22(21)27)10-14-26(15-11-23)20-16-17(2)9-12-24-20/h5-9,12,16,21-22,27H,4,10-11,13-15H2,1-3H3/t21-,22+/m1/s1
• InChIKey: VSLAVQJOPBVEPK-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[methyl(propyl)amino]-1'-(4-methylpyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[methyl(propyl)amino]-1'-(4-methylpyridin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[methyl(propyl)amino]-1'-(4-methyl-2-pyridinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6301088
• LogD (pH = 7.4): 1.8126214
• Log P: 4.030698
• 摩尔折射率: 111.9065 cm^3
• 极化性: 42.807686 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 4.14
• LOG S: -4.39
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4