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

• ChemBase编号: 628465
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(cc1)Oc1ncccn1)cccc2
• InChI: InChI=1S/C28H32N4O3/c1-3-24(33)31-25-22-7-4-5-8-23(22)28(26(25)34-2)13-17-32(18-14-28)19-20-9-11-21(12-10-20)35-27-29-15-6-16-30-27/h4-12,15-16,25-26H,3,13-14,17-19H2,1-2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: WFUULUHVJHXXFU-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8799793
• LogD (pH = 7.4): 2.641558
• Log P: 3.696957
• 摩尔折射率: 135.1539 cm^3
• 极化性: 52.52625 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5