1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 663176
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN(CC(=O)N1CCN(C2(C1)CCN(CC2)C)C)Cc1cccnc1
• InChI: InChI=1S/C19H31N5O/c1-21-9-6-19(7-10-21)16-24(12-11-23(19)3)18(25)15-22(2)14-17-5-4-8-20-13-17/h4-5,8,13H,6-7,9-12,14-16H2,1-3H3
• InChIKey: UEHZTJWILAFWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.358061
• LogD (pH = 7.4): -2.0856085
• Log P: -0.3869426
• 摩尔折射率: 101.5348 cm^3
• 极化性: 39.5413 Å^3
• 极化表面积: 42.92 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -1.4
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 4