N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 435982
• 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(Cc1c3c(ncc1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccnc2c1cccc2)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C30H35N3O/c34-28(32-22-30(13-6-7-14-30)24-8-2-1-3-9-24)26-20-29(26)15-18-33(19-16-29)21-23-12-17-31-27-11-5-4-10-25(23)27/h1-5,8-12,17,26H,6-7,13-16,18-22H2,(H,32,34)
• InChIKey: DIXNQKNYPJSXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[(1-phenylcyclopentyl)methyl]-6-(quinolin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[(1-phenylcyclopentyl)methyl]-6-(4-quinolinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.903378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6209292
• LogD (pH = 7.4): 3.1698952
• Log P: 4.867001
• 摩尔折射率: 136.4814 cm^3
• 极化性: 54.79272 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: -5.32
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6