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

• ChemBase编号: 389571
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CC)CC2
• Canonical SMILES: CCC(=O)N1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N2O4/c1-4-21(28)27-15-13-25(14-16-27)19-11-7-5-9-17(19)22(23(25)31-3)26-24(29)18-10-6-8-12-20(18)30-2/h5-12,22-23H,4,13-16H2,1-3H3,(H,26,29)/t22-,23+/m1/s1
• InChIKey: HOFKHSDXAKSQSH-PKTZIBPZSA-N

名称和登记号

名称

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

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): 2.6403186
• LogD (pH = 7.4): 2.6403186
• Log P: 2.6403186
• 摩尔折射率: 119.0951 cm^3
• 极化性: 45.969105 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.5
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 2