1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile

• ChemBase编号: 331492
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCNC)CC2)(CC1)C#N
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)C1(C#N)CC1
• InChI: InChI=1S/C16H24N4O2/c1-18-7-9-20-13-4-8-19(10-12(13)2-3-14(20)21)15(22)16(11-17)5-6-16/h12-13,18H,2-10H2,1H3/t12-,13+/m0/s1
• InChIKey: ZXHGIYZUPRHVDO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• IUPAC传统名: 1-[(4aS,8aR)-1-[2-(methylamino)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carbonyl]cyclopropane-1-carbonitrile
• 别名: 1-{[(4aS*,8aR*)-1-[2-(methylamino)ethyl]-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}cyclopropanecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.017339
• LogD (pH = 7.4): -2.9660013
• Log P: -0.8366223
• 摩尔折射率: 81.9428 cm^3
• 极化性: 31.829649 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: -1.2
• LOG S: -1.97
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4