(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 628091
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C18H27N5O2/c1-19-8-10-23-15-6-9-22(12-14(15)3-4-17(23)24)18(25)13-5-7-21-16(11-13)20-2/h5,7,11,14-15,19H,3-4,6,8-10,12H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
• InChIKey: ONOUJOLEPWQRQT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(methylamino)pyridine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(methylamino)pyridine-4-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[2-(methylamino)isonicotinoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.988191
• LogD (pH = 7.4): -2.848969
• Log P: -0.71833664
• 摩尔折射率: 98.367 cm^3
• 极化性: 36.79614 Å^3
• 极化表面积: 77.57 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: 2
• Log P: -0.37
• LOG S: -2.71
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5