(4aS,8aR)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 353483
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(nn3)C3CC3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C21H27N5O2/c27-20-7-6-16-13-25(14-19-23-24-21(28-19)15-4-5-15)11-9-18(16)26(20)12-8-17-3-1-2-10-22-17/h1-3,10,15-16,18H,4-9,11-14H2/t16-,18+/m0/s1
• InChIKey: LCKJLCADZRLUAQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(pyridin-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-(2-pyridin-2-ylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3803467
• LogD (pH = 7.4): 0.06118684
• Log P: 0.22266033
• 摩尔折射率: 105.6885 cm^3
• 极化性: 40.398228 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.36
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6