N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 344982
• 分子式: C29H37N3O3
• 平均质量: 475.62238
• 单一同位素质量: 475.28349206
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)CN1CCCCC1)cccc2
• InChI: InChI=1S/C29H37N3O3/c1-35-28-27(30-25(33)20-22-10-4-2-5-11-22)23-12-6-7-13-24(23)29(28)14-18-32(19-15-29)26(34)21-31-16-8-3-9-17-31/h2,4-7,10-13,27-28H,3,8-9,14-21H2,1H3,(H,30,33)/t27-,28+/m1/s1
• InChIKey: FJGQHULNYZZBOM-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41155043
• LogD (pH = 7.4): 2.1677759
• Log P: 2.8194842
• 摩尔折射率: 137.6274 cm^3
• 极化性: 53.672733 Å^3
• 极化表面积: 61.88 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: 3.41
• LOG S: -4.7
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5