(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 375088
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1C[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)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C19H31N5O2/c1-13-14(2)21-24(15(13)3)12-19(26)22-9-7-17-16(11-22)5-6-18(25)23(17)10-8-20-4/h16-17,20H,5-12H2,1-4H3/t16-,17+/m0/s1
• InChIKey: PVGRJISUAVGVBO-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(trimethyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(trimethylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(methylamino)ethyl]-6-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6582515
• LogD (pH = 7.4): -2.604694
• Log P: -0.47528654
• 摩尔折射率: 112.5308 cm^3
• 极化性: 38.865993 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 0.96
• LOG S: -2.65
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5