(2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 458580
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(cc([nH]1)C)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-14-13-15(2)23-18(14)21(27)25-11-9-22(10-12-25)17-8-6-5-7-16(17)19(20(22)26)24(3)4/h5-8,13,19-20,23,26H,9-12H2,1-4H3/t19-,20+/m1/s1
• InChIKey: IQJKNGVENZIODS-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(dimethylamino)-1'-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.885824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93048906
• LogD (pH = 7.4): 0.7408317
• Log P: 2.1639774
• 摩尔折射率: 108.7065 cm^3
• 极化性: 41.24965 Å^3
• 极化表面积: 59.57 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: 2
• Log P: 1.84
• LOG S: -3.45
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 2