N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 337939
• 分子式: C29H33N3O
• 平均质量: 439.59182
• 单一同位素质量: 439.26236269
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccnc1)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H33N3O/c33-28(27-20-29(27)14-18-32(19-15-29)22-23-8-7-16-30-21-23)31-17-13-26(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-12,16,21,26-27H,13-15,17-20,22H2,(H,31,33)
• InChIKey: BQFRFDJMHNSHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(pyridin-3-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(3-pyridinylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.771796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4856358
• LogD (pH = 7.4): 3.258456
• Log P: 4.1886806
• 摩尔折射率: 133.3783 cm^3
• 极化性: 52.040985 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 8