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

• ChemBase编号: 450622
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(C(=O)NCc2c(C)cccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1ccccc1C)CCN(CC2)C
• InChI: InChI=1S/C21H33N3O/c1-4-11-24-16-21(9-12-23(3)13-10-21)14-19(24)20(25)22-15-18-8-6-5-7-17(18)2/h5-8,19H,4,9-16H2,1-3H3,(H,22,25)
• InChIKey: JWTHLSJMLPWOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.774127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.6840003
• LogD (pH = 7.4): -1.0797349
• Log P: 2.8059423
• 摩尔折射率: 104.3989 cm^3
• 极化性: 40.696507 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: 2.78
• LOG S: -4.08
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5