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

• ChemBase编号: 415563
• 分子式: C30H33N3O3
• 平均质量: 483.60132
• 单一同位素质量: 483.25219193
• SMILES: C12(c3c([C@@H](NC(=O)c4ccncc4)[C@@H]1OC)cccc3)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCN(CC3)C(=O)CCc1ccc(cc1)C)cccc2
• InChI: InChI=1S/C30H33N3O3/c1-21-7-9-22(10-8-21)11-12-26(34)33-19-15-30(16-20-33)25-6-4-3-5-24(25)27(28(30)36-2)32-29(35)23-13-17-31-18-14-23/h3-10,13-14,17-18,27-28H,11-12,15-16,19-20H2,1-2H3,(H,32,35)/t27-,28+/m1/s1
• InChIKey: RJNWFHJXIOTGED-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[3-(4-methylphenyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[3-(4-methylphenyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[3-(4-methylphenyl)propanoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.931707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.669087
• LogD (pH = 7.4): 3.6720731
• Log P: 3.6721115
• 摩尔折射率: 140.2122 cm^3
• 极化性: 53.909836 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -6.33
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5