N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 436638
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc(oc2C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H26N2O3/c1-13-12-16(14(2)26-13)20(24)23-18-15-6-4-5-7-17(15)21(19(18)25-3)8-10-22-11-9-21/h4-7,12,18-19,22H,8-11H2,1-3H3,(H,23,24)/t18-,19+/m1/s1
• InChIKey: ACAXEZCYPHCNQN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.423607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.192277
• LogD (pH = 7.4): -0.49221405
• Log P: 2.02688
• 摩尔折射率: 101.2519 cm^3
• 极化性: 38.641865 Å^3
• 极化表面积: 63.5 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: 2.81
• LOG S: -4.18
• 极化表面积: 63.5 Å^2
• 可自由旋转的化学键: 3