8-methyl-N-(naphthalen-1-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 704662
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(C(C(=O)NCc2c3c(ccc2)cccc3)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cccc3c1cccc3)CCN(CC2)C
• InChI: InChI=1S/C24H33N3O/c1-3-13-27-18-24(11-14-26(2)15-12-24)16-22(27)23(28)25-17-20-9-6-8-19-7-4-5-10-21(19)20/h4-10,22H,3,11-18H2,1-2H3,(H,25,28)
• InChIKey: FTGJFAFKDZFDAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-(naphthalen-1-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 8-methyl-N-(naphthalen-1-ylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 8-methyl-N-(1-naphthylmethyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.774155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2485845
• LogD (pH = 7.4): -0.6640417
• Log P: 3.2819977
• 摩尔折射率: 115.8079 cm^3
• 极化性: 46.496346 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.0
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5