N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 468045
• 分子式: C30H35N3O
• 平均质量: 453.6184
• 单一同位素质量: 453.27801276
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc2c1nccc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H35N3O/c34-28(32-22-30(13-4-5-14-30)25-11-2-1-3-12-25)26-20-29(26)15-18-33(19-16-29)21-24-9-6-8-23-10-7-17-31-27(23)24/h1-3,6-12,17,26H,4-5,13-16,18-22H2,(H,32,34)
• InChIKey: YBICYURIDRIDPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-8-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(8-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.915085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.65258
• LogD (pH = 7.4): 3.2335901
• Log P: 4.867001
• 摩尔折射率: 136.4814 cm^3
• 极化性: 54.793037 Å^3
• 极化表面积: 45.23 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: 4.61
• LOG S: -5.4
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6