1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 662372
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)N3CCC(CN4C(=O)CCC4)CC3)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)C(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C22H30N4O2/c27-21-2-1-9-25(21)14-16-7-10-24(11-8-16)22(28)18-4-6-20(23-13-18)26-15-17-3-5-19(26)12-17/h4,6,13,16-17,19H,1-3,5,7-12,14-15H2/t17-,19-/m0/s1
• InChIKey: QGOVKAHANGPIMV-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-3-pyridinyl}carbonyl)-4-piperidinyl]methyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4179791
• LogD (pH = 7.4): 1.4978179
• Log P: 1.4989445
• 摩尔折射率: 109.5028 cm^3
• 极化性: 41.17104 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.26
• LOG S: -3.07
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4