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

• ChemBase编号: 699354
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(N2CC(CC2)CN)cc1
• Canonical SMILES: NCC1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H31N5O2/c22-12-17-7-11-25(15-17)19-4-3-18(13-23-19)21(28)24-9-5-16(6-10-24)14-26-8-1-2-20(26)27/h3-4,13,16-17H,1-2,5-12,14-15,22H2
• InChIKey: XSZUBJRWTBASET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1324604
• LogD (pH = 7.4): -2.3703198
• Log P: -0.033862013
• 摩尔折射率: 110.4506 cm^3
• 极化性: 41.58507 Å^3
• 极化表面积: 82.77 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: 1
• Log P: -0.66
• LOG S: -2.76
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 5