N-[(2R,3R)-1'-[3-(dimethylamino)benzoyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 331154
• 分子式: C29H39N3O4
• 平均质量: 493.63766
• 单一同位素质量: 493.29405674
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1cc(N(C)C)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1)N(C)C)cccc2
• InChI: InChI=1S/C29H39N3O4/c1-20(2)27(33)30-25-23-11-6-7-12-24(23)29(26(25)36-18-17-35-5)13-15-32(16-14-29)28(34)21-9-8-10-22(19-21)31(3)4/h6-12,19-20,25-26H,13-18H2,1-5H3,(H,30,33)/t25-,26+/m1/s1
• InChIKey: UJUYHEMABJWHIN-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[3-(dimethylamino)benzoyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-[3-(dimethylamino)benzoyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[3-(dimethylamino)benzoyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.2003765
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3947423
• LogD (pH = 7.4): 3.4019513
• Log P: 3.4020445
• 摩尔折射率: 142.6785 cm^3
• 极化性: 54.487614 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -6.52
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5