(2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 492732
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)c1n(ccc1)C)CC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1cccn1C)C
• InChI: InChI=1S/C21H27N3O2/c1-22(2)18-15-7-4-5-8-16(15)21(19(18)25)10-13-24(14-11-21)20(26)17-9-6-12-23(17)3/h4-9,12,18-19,25H,10-11,13-14H2,1-3H3/t18-,19+/m1/s1
• InChIKey: YEMHJHVJYUWCFC-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-1'-(1-methyl-1H-pyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-1'-(1-methylpyrrole-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.914659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4197956
• LogD (pH = 7.4): 0.251525
• Log P: 1.6746707
• 摩尔折射率: 103.4123 cm^3
• 极化性: 39.482353 Å^3
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.71
• 极化表面积: 48.71 Å^2
• 可自由旋转的化学键: 2