6-[(2-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 337230
• 分子式: C27H33ClN2O2
• 平均质量: 453.01612
• 单一同位素质量: 452.22305599
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1c(Cl)cccc1)CC2
• Canonical SMILES: Clc1ccccc1CN1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C27H33ClN2O2/c28-24-9-5-4-6-21(24)19-30-14-10-26(11-15-30)18-23(26)25(31)29-20-27(12-16-32-17-13-27)22-7-2-1-3-8-22/h1-9,23H,10-20H2,(H,29,31)
• InChIKey: LAQKQPILOTZRJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2-chlorophenyl)methyl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chlorobenzyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.151709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6012712
• LogD (pH = 7.4): 3.3650813
• Log P: 4.0654635
• 摩尔折射率: 129.5144 cm^3
• 极化性: 50.649757 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 3.6
• LOG S: -3.85
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6