6-[(3-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 410437
• 分子式: C27H34N2O2
• 平均质量: 418.57106
• 单一同位素质量: 418.26202834
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C27H34N2O2/c30-23-10-6-7-21(17-23)19-29-15-13-26(14-16-29)18-24(26)25(31)28-20-27(11-4-5-12-27)22-8-2-1-3-9-22/h1-3,6-10,17,24,30H,4-5,11-16,18-20H2,(H,28,31)
• InChIKey: CGHYMGRVIVMGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3-hydroxyphenyl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3-hydroxybenzyl)-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.460276
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6946304
• LogD (pH = 7.4): 3.461309
• Log P: 4.1818824
• 摩尔折射率: 124.541 cm^3
• 极化性: 48.71497 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.06
• LOG S: -4.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6