6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 453296
• 分子式: C30H40N2O3
• 平均质量: 476.6502
• 单一同位素质量: 476.30389315
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H40N2O3/c1-3-35-27-19-23(11-12-26(27)34-2)21-32-17-15-29(16-18-32)20-25(29)28(33)31-22-30(13-7-8-14-30)24-9-5-4-6-10-24/h4-6,9-12,19,25H,3,7-8,13-18,20-22H2,1-2H3,(H,31,33)
• InChIKey: WSHKZSBKWXEJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-ethoxy-4-methoxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-ethoxy-4-methoxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.782253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1235754
• LogD (pH = 7.4): 3.8976715
• Log P: 4.750812
• 摩尔折射率: 140.2351 cm^3
• 极化性: 54.980644 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.15
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6