(4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 447501
• 分子式: C25H32ClN5O2
• 平均质量: 470.00688
• 单一同位素质量: 469.22445297
• SMILES: N1([C@@H]2[C@@H](CN(Cc3n(c4ncc(cc4)Cl)ccc3)CC2)CCC1=O)CCCN1C(=O)CCC1
• Canonical SMILES: Clc1ccc(nc1)n1cccc1CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CCCN1CCCC1=O
• InChI: InChI=1S/C25H32ClN5O2/c26-20-7-8-23(27-16-20)30-13-1-4-21(30)18-28-15-10-22-19(17-28)6-9-25(33)31(22)14-3-12-29-11-2-5-24(29)32/h1,4,7-8,13,16,19,22H,2-3,5-6,9-12,14-15,17-18H2/t19-,22+/m1/s1
• InChIKey: IGABHGJJGBPVSW-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)-1H-pyrrol-2-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[1-(5-chloropyridin-2-yl)pyrrol-2-yl]methyl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-{[1-(5-chloro-2-pyridinyl)-1H-pyrrol-2-yl]methyl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0503814
• LogD (pH = 7.4): 0.6988111
• Log P: 1.834759
• 摩尔折射率: 139.6054 cm^3
• 极化性: 49.8431 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.23
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 7