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

• ChemBase编号: 744713
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: [C@H]1(NC(=O)c2c(CC)cccc2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2CC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H28N2O2/c1-3-16-8-4-5-9-17(16)22(26)25-20-18-10-6-7-11-19(18)23(21(20)27-2)12-14-24-15-13-23/h4-11,20-21,24H,3,12-15H2,1-2H3,(H,25,26)/t20-,21+/m1/s1
• InChIKey: WRDDCDSGNYWHAR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.298297
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22634363
• LogD (pH = 7.4): 0.92639035
• Log P: 3.445502
• 摩尔折射率: 108.0813 cm^3
• 极化性: 41.856808 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.86
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4