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

• ChemBase编号: 497744
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@H]1(NC(=O)c2cnc(cc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(nc2)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-7-8-15(13-23-14)20(25)24-18-16-5-3-4-6-17(16)21(19(18)26-2)9-11-22-12-10-21/h3-8,13,18-19,22H,9-12H2,1-2H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: CPNSNHNWNAHTON-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.803947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8471863
• LogD (pH = 7.4): -1.1182764
• Log P: 1.4012096
• 摩尔折射率: 100.8737 cm^3
• 极化性: 39.108368 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.57
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 3