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

• ChemBase编号: 395694
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)c1cc(C#C)ccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)c1cccc(c1)C#C)cccc2
• InChI: InChI=1S/C29H34N2O4/c1-5-21-9-8-10-22(19-21)28(33)31-15-13-29(14-16-31)24-12-7-6-11-23(24)25(30-27(32)20(2)3)26(29)35-18-17-34-4/h1,6-12,19-20,25-26H,13-18H2,2-4H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: BTJHNWRDZUPHNL-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.138976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.444836
• LogD (pH = 7.4): 3.4448354
• Log P: 3.4448361
• 摩尔折射率: 133.4222 cm^3
• 极化性: 52.23951 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.45
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6