(4aS,8aR)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 564605
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H31N5O/c1-20-8-10-24-17-7-9-23(12-15(17)5-6-18(24)25)13-16-11-21-22(2)19(16)14-3-4-14/h11,14-15,17,20H,3-10,12-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: HVSNZUHLAMLXKM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-1-[2-(methylamino)ethyl]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): -6.023881
• LogD (pH = 7.4): -3.246383
• Log P: 0.12669517
• 摩尔折射率: 110.934 cm^3
• 极化性: 38.51269 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.15
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6