N-[(2R,3R)-2-(benzyloxy)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 394014
• 分子式: C29H33N3O2
• 平均质量: 455.59122
• 单一同位素质量: 455.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C29H33N3O2/c1-21-9-8-12-24(30-21)19-32-17-15-29(16-18-32)26-14-7-6-13-25(26)27(31-22(2)33)28(29)34-20-23-10-4-3-5-11-23/h3-14,27-28H,15-20H2,1-2H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: KBPQYGOQOGNMQH-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-[(6-methylpyridin-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(benzyloxy)-1'-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.352672
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.036803
• LogD (pH = 7.4): 2.8042212
• Log P: 3.4605012
• 摩尔折射率: 134.2009 cm^3
• 极化性: 52.619278 Å^3
• 极化表面积: 54.46 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: 3.84
• LOG S: -5.13
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6