N-[(2R,3R)-1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 427270
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC2(c3c([C@@H](NC(=O)C(C)C)[C@@H]2OCCOC)cccc3)CC1
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)Cn1nc(cc1C)C)cccc2
• InChI: InChI=1S/C27H38N4O4/c1-18(2)26(33)28-24-21-8-6-7-9-22(21)27(25(24)35-15-14-34-5)10-12-30(13-11-27)23(32)17-31-20(4)16-19(3)29-31/h6-9,16,18,24-25H,10-15,17H2,1-5H3,(H,28,33)/t24-,25+/m1/s1
• InChIKey: VPBKCHJJLJJPDC-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.203399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8706753
• LogD (pH = 7.4): 1.8731604
• Log P: 1.8731927
• 摩尔折射率: 145.7229 cm^3
• 极化性: 52.068676 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.54
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6