N-[(2R,3R)-1'-butanoyl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide

• ChemBase编号: 328074
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CCC)CC2
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C26H32N2O4/c1-4-9-22(29)28-16-14-26(15-17-28)20-12-7-5-10-18(20)23(24(26)32-3)27-25(30)19-11-6-8-13-21(19)31-2/h5-8,10-13,23-24H,4,9,14-17H2,1-3H3,(H,27,30)/t23-,24+/m1/s1
• InChIKey: MNUGXPRGBZIMJD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-butanoyl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• IUPAC传统名: N-[(2R,3R)-1'-butanoyl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxybenzamide
• 别名: N-[(2R*,3R*)-1'-butyryl-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0848873
• LogD (pH = 7.4): 3.0848873
• Log P: 3.0848875
• 摩尔折射率: 123.6961 cm^3
• 极化性: 47.809425 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.91
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2