2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(phenylamino)propan-1-one

• ChemBase编号: 399150
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N1CCC2(CN(CC2)C)CC1)C(Nc1ccccc1)(C)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)C(Nc1ccccc1)(C)C
• InChI: InChI=1S/C19H29N3O/c1-18(2,20-16-7-5-4-6-8-16)17(23)22-13-10-19(11-14-22)9-12-21(3)15-19/h4-8,20H,9-15H2,1-3H3
• InChIKey: HZWVBXWKUMNMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(phenylamino)propan-1-one
• IUPAC传统名: 2-methyl-1-{2-methyl-2,8-diazaspiro[4.5]decan-8-yl}-2-(phenylamino)propan-1-one
• 别名: N-[1,1-dimethyl-2-(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]aniline

理论计算性质

JChem

• Acid pKa: 15.927187
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4160756
• LogD (pH = 7.4): -0.09744337
• Log P: 1.9578217
• 摩尔折射率: 96.0948 cm^3
• 极化性: 36.694946 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.17
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3