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

• ChemBase编号: 746189
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(C)C)O)CCN(C(=O)NCc1occc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N(C)C)NCc1ccco1
• InChI: InChI=1S/C21H27N3O3/c1-23(2)18-16-7-3-4-8-17(16)21(19(18)25)9-11-24(12-10-21)20(26)22-14-15-6-5-13-27-15/h3-8,13,18-19,25H,9-12,14H2,1-2H3,(H,22,26)/t18-,19+/m1/s1
• InChIKey: BQNSFPHQFDPGEB-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.822681
• LogD (pH = 7.4): -0.1513604
• Log P: 1.2717853
• 摩尔折射率: 103.7857 cm^3
• 极化性: 40.0701 Å^3
• 极化表面积: 68.95 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 3