1-[(1-{6-[(pyrrolidin-3-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 407598
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NC2CCNC2)cc1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)NC1CNCC1
• InChI: InChI=1S/C20H29N5O2/c26-19-2-1-9-25(19)14-15-6-10-24(11-7-15)20(27)16-3-4-18(22-12-16)23-17-5-8-21-13-17/h3-4,12,15,17,21H,1-2,5-11,13-14H2,(H,22,23)
• InChIKey: IOFTZBQQMDQPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(pyrrolidin-3-yl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(pyrrolidin-3-ylamino)pyridine-3-carbonyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-[(1-{[6-(pyrrolidin-3-ylamino)pyridin-3-yl]carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.085814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5880773
• LogD (pH = 7.4): -3.1303113
• Log P: -0.3540959
• 摩尔折射率: 106.0068 cm^3
• 极化性: 39.74779 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.99
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5