2,6-dimethoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 403009
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: C(=O)(N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC)c1c(OC)cccc1OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2c(OC)cccc2OC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O4/c1-27-17-9-6-10-18(28-2)19(17)22(26)25-20-15-7-4-5-8-16(15)23(21(20)29-3)11-13-24-14-12-23/h4-10,20-21,24H,11-14H2,1-3H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: FHPJGXMVVVMWCU-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2,6-dimethoxy-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2,6-dimethoxy-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 13.038569
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0469861
• LogD (pH = 7.4): -0.34690157
• Log P: 2.1721694
• 摩尔折射率: 111.3655 cm^3
• 极化性: 43.28086 Å^3
• 极化表面积: 68.82 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: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.83
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 5