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

• ChemBase编号: 373575
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(cc1C)n1cccn1)cccc2
• InChI: InChI=1S/C29H36N4O2/c1-4-26(34)31-27-24-9-6-7-10-25(24)29(28(27)35-5-2)13-17-32(18-14-29)20-22-11-12-23(19-21(22)3)33-16-8-15-30-33/h6-12,15-16,19,27-28H,4-5,13-14,17-18,20H2,1-3H3,(H,31,34)/t27-,28+/m1/s1
• InChIKey: BJKMSIYSDKSUDT-IZLXSDGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.454231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5582159
• LogD (pH = 7.4): 3.3163354
• Log P: 4.3974423
• 摩尔折射率: 140.4543 cm^3
• 极化性: 54.684456 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: 4.43
• LOG S: -6.05
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4