N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.4]heptane-1-carboxamide

• ChemBase编号: 384515
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C1(C2(C1)CCCC2)C(=O)N(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(C1CC21CCCC2)N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H37N3O/c29-24(23-16-25(23)11-3-4-12-25)28(19-21-6-5-13-26-17-21)18-20-9-14-27(15-10-20)22-7-1-2-8-22/h5-6,13,17,20,22-23H,1-4,7-12,14-16,18-19H2
• InChIKey: DRPYEVNHIDVYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.4]heptane-1-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)spiro[2.4]heptane-1-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)spiro[2.4]heptane-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.03140641
• LogD (pH = 7.4): 1.0566585
• Log P: 3.558247
• 摩尔折射率: 117.22 cm^3
• 极化性: 46.088394 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6