N-[(2R,3R)-1'-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase编号: 319609
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(n3nccc3)cc(cc1C)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c(C)cc(cc1n1cccn1)C)cccc2
• InChI: InChI=1S/C30H38N4O2/c1-5-27(35)32-28-23-10-7-8-11-25(23)30(29(28)36-6-2)12-16-33(17-13-30)20-24-22(4)18-21(3)19-26(24)34-15-9-14-31-34/h7-11,14-15,18-19,28-29H,5-6,12-13,16-17,20H2,1-4H3,(H,32,35)/t28-,29+/m1/s1
• InChIKey: VJGLSTFNLXHEJV-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC传统名: N-[(2R,3R)-1'-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• 别名: N-{(2R*,3R*)-1'-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 13.435405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.212775
• LogD (pH = 7.4): 3.9856234
• Log P: 4.9108634
• 摩尔折射率: 145.4955 cm^3
• 极化性: 56.451477 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.1
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4