1-{2,8-diazaspiro[4.5]decan-2-yl}-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one

• ChemBase编号: 858690
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)C(c2cc(ccc2)C)N(C)C)CC2(CC1)CCNCC2
• Canonical SMILES: CN(C(C(=O)N1CCC2(C1)CCNCC2)c1cccc(c1)C)C
• InChI: InChI=1S/C19H29N3O/c1-15-5-4-6-16(13-15)17(21(2)3)18(23)22-12-9-19(14-22)7-10-20-11-8-19/h4-6,13,17,20H,7-12,14H2,1-3H3
• InChIKey: YGHHUIGGWSSSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,8-diazaspiro[4.5]decan-2-yl}-2-(dimethylamino)-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-{2,8-diazaspiro[4.5]decan-2-yl}-2-(dimethylamino)-2-(3-methylphenyl)ethanone
• 别名: 2-(2,8-diazaspiro[4.5]dec-2-yl)-N,N-dimethyl-1-(3-methylphenyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.3451934
• LogD (pH = 7.4): -1.0650748
• Log P: 1.76724
• 摩尔折射率: 94.7283 cm^3
• 极化性: 37.004494 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3