6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 315750
• 分子式: C30H38N2O2
• 平均质量: 458.63492
• 单一同位素质量: 458.29332847
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC2(CC1)CC2C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H38N2O2/c1-24(20-25-8-4-2-5-9-25)22-32-16-12-29(13-17-32)21-27(29)28(33)31-23-30(14-18-34-19-15-30)26-10-6-3-7-11-26/h2-11,20,27H,12-19,21-23H2,1H3,(H,31,33)/b24-20+
• InChIKey: NNACXUMGQZGTBL-HIXSDJFHSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]-N-[(4-phenyloxan-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.917547
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2699444
• LogD (pH = 7.4): 2.9667516
• Log P: 4.314696
• 摩尔折射率: 139.3102 cm^3
• 极化性: 54.18278 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -4.16
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7