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

• ChemBase编号: 326406
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCN(C1CCCC1)C)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCN(C1CCCC1)C
• InChI: InChI=1S/C22H35N3O/c1-24(17-7-3-4-8-17)15-16-25(2)20-18-9-5-6-10-19(18)22(21(20)26)11-13-23-14-12-22/h5-6,9-10,17,20-21,23,26H,3-4,7-8,11-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: HAXHXOOOCZSCFB-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.905185
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.5634995
• LogD (pH = 7.4): -2.514153
• Log P: 2.360339
• 摩尔折射率: 108.0752 cm^3
• 极化性: 42.75037 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 5