N-[(4-phenyloxan-4-yl)methyl]-6-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 787670
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCOCC1)CCN(Cc1n(c3ncccc3)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccn1c1ccccn1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C30H36N4O2/c35-28(32-23-30(13-19-36-20-14-30)24-7-2-1-3-8-24)26-21-29(26)11-17-33(18-12-29)22-25-9-6-16-34(25)27-10-4-5-15-31-27/h1-10,15-16,26H,11-14,17-23H2,(H,32,35)
• InChIKey: ITEYUVSKOSKFKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92050517
• LogD (pH = 7.4): 2.68777
• Log P: 3.7197235
• 摩尔折射率: 152.4961 cm^3
• 极化性: 55.204155 Å^3
• 极化表面积: 59.39 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: 2.62
• LOG S: -3.89
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7