2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 334989
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C30H34N2O4/c1-34-22-10-8-9-21(19-22)20-32-17-15-30(16-18-32)25-13-6-4-11-23(25)27(28(30)36-3)31-29(33)24-12-5-7-14-26(24)35-2/h4-14,19,27-28H,15-18,20H2,1-3H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: WIVGSUDZSHRIDX-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(3-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.178432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4836553
• LogD (pH = 7.4): 3.2481115
• Log P: 4.2796903
• 摩尔折射率: 141.2728 cm^3
• 极化性: 54.715027 Å^3
• 极化表面积: 60.03 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: 4.58
• LOG S: -5.18
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4