N-[(2R,3R)-2-methoxy-1'-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 528380
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(Cc1cnc(nc1)c1c(C)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cnc(nc1)c1ccccc1C)cccc2
• InChI: InChI=1S/C29H34N4O2/c1-4-25(34)32-26-23-11-7-8-12-24(23)29(27(26)35-3)13-15-33(16-14-29)19-21-17-30-28(31-18-21)22-10-6-5-9-20(22)2/h5-12,17-18,26-27H,4,13-16,19H2,1-3H3,(H,32,34)/t26-,27+/m1/s1
• InChIKey: DDWSONBJNPANRB-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.196395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.610791
• LogD (pH = 7.4): 3.401961
• Log P: 4.3700013
• 摩尔折射率: 149.4194 cm^3
• 极化性: 54.25192 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.24
• LOG S: -5.42
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4