N-[(2R,3R)-1'-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 425444
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CC)cccc3)CCN(C(=O)c1ccc(C#CC(O)(C)C)cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)C#CC(O)(C)C)cccc2
• InChI: InChI=1S/C29H34N2O4/c1-5-24(32)30-25-22-8-6-7-9-23(22)29(26(25)35-4)16-18-31(19-17-29)27(33)21-12-10-20(11-13-21)14-15-28(2,3)34/h6-13,25-26,34H,5,16-19H2,1-4H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: AGXLIXLIMWZOQS-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-1'-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.063018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2016356
• LogD (pH = 7.4): 3.2016351
• Log P: 3.2016358
• 摩尔折射率: 134.1367 cm^3
• 极化性: 52.166092 Å^3
• 极化表面积: 78.87 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: 2
• Log P: 1.55
• LOG S: -7.04
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4