N-(3,3-diphenylpropyl)-6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 678690
• 分子式: C32H35N3O
• 平均质量: 477.6398
• 单一同位素质量: 477.27801276
• SMILES: C12(C(C1)C(=O)NCCC(c1ccccc1)c1ccccc1)CCN(Cc1[nH]c3c(c1)cccc3)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cc2c([nH]1)cccc2)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H35N3O/c36-31(33-18-15-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25)29-22-32(29)16-19-35(20-17-32)23-27-21-26-13-7-8-14-30(26)34-27/h1-14,21,28-29,34H,15-20,22-23H2,(H,33,36)
• InChIKey: DQMYOSAGBNJBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,3-diphenylpropyl)-6-(1H-indol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.511984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5636039
• LogD (pH = 7.4): 4.317625
• Log P: 5.425116
• 摩尔折射率: 146.4992 cm^3
• 极化性: 58.21451 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.98
• LOG S: -6.75
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 8