1-{2,7-diazaspiro[4.5]decan-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one

• ChemBase编号: 599561
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: N1(C(=O)CN(Cc2ccc(cc2)C)C)CC2(CNCC2)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC2(C1)CNCC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O/c1-16-4-6-17(7-5-16)12-21(2)13-18(23)22-11-3-8-19(15-22)9-10-20-14-19/h4-7,20H,3,8-15H2,1-2H3
• InChIKey: VCQWXTKMTPKNAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-{methyl[(4-methylphenyl)methyl]amino}ethanone
• 别名: 2-(2,7-diazaspiro[4.5]dec-7-yl)-N-methyl-N-(4-methylbenzyl)-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4396894
• LogD (pH = 7.4): -1.6913791
• Log P: 1.7111912
• 摩尔折射率: 94.829 cm^3
• 极化性: 37.006245 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.74
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4