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

• ChemBase编号: 383591
• 分子式: C23H34N2O2
• 平均质量: 370.52826
• 单一同位素质量: 370.26202834
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCC)C)O)CCN(C(=O)C1CCCC1)CC2
• Canonical SMILES: CCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)C1CCCC1)C
• InChI: InChI=1S/C23H34N2O2/c1-3-14-24(2)20-18-10-6-7-11-19(18)23(21(20)26)12-15-25(16-13-23)22(27)17-8-4-5-9-17/h6-7,10-11,17,20-21,26H,3-5,8-9,12-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: DBHHBYUJJNHWKZ-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20348541
• LogD (pH = 7.4): 1.1768898
• Log P: 3.1451988
• 摩尔折射率: 109.0826 cm^3
• 极化性: 42.801308 Å^3
• 极化表面积: 43.78 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: 2.54
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4