N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methylpyridine-3-carboxamide

• ChemBase编号: 749988
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@H]1(NC(=O)c2c(ccnc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cnccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-3-27-20-19(25-21(26)17-14-24-11-8-15(17)2)16-6-4-5-7-18(16)22(20)9-12-23-13-10-22/h4-8,11,14,19-20,23H,3,9-10,12-13H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: MDXSMBHCAWWCQL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methylpyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.192083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1263834
• LogD (pH = 7.4): -0.37967777
• Log P: 2.1400688
• 摩尔折射率: 106.072 cm^3
• 极化性: 40.949894 Å^3
• 极化表面积: 63.25 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.14
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4