(2R,3R)-3-(dimethylamino)-2-hydroxy-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 512874
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)NCCC)CC2
• Canonical SMILES: CCCNC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-4-11-20-18(24)22-12-9-19(10-13-22)15-8-6-5-7-14(15)16(17(19)23)21(2)3/h5-8,16-17,23H,4,9-13H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
• InChIKey: CNIHHGIRELDFGA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(dimethylamino)-2-hydroxy-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-3-(dimethylamino)-2-hydroxy-N-propyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-3-(dimethylamino)-2-hydroxy-N-propyl-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.904553
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7280706
• LogD (pH = 7.4): -0.05674981
• Log P: 1.3663958
• 摩尔折射率: 96.0548 cm^3
• 极化性: 37.292843 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 3