4-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 716683
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C1(C(=O)N2CC3(N(CC2)C)CCNCC3)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C1CC(CN1Cc1cccnc1)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-23-9-10-24(15-20(23)4-7-21-8-5-20)19(27)17-11-18(26)25(14-17)13-16-3-2-6-22-12-16/h2-3,6,12,17,21H,4-5,7-11,13-15H2,1H3
• InChIKey: MOVLBNAOODFIRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{1-methyl-1,4,9-triazaspiro[5.5]undecane-4-carbonyl}-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-[(1-methyl-1,4,9-triazaspiro[5.5]undec-4-yl)carbonyl]-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.464892
• LogD (pH = 7.4): -3.8791997
• Log P: -1.4154246
• 摩尔折射率: 103.4079 cm^3
• 极化性: 40.339252 Å^3
• 极化表面积: 68.78 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.58
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3