(4aR,8aS)-6-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 509717
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)Cn3nc(cc3)C)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1)Cn1ccc(n1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-6-10-24(22-15)14-20(27)23-9-7-18-17(13-23)4-5-19(26)25(18)12-16-3-2-8-21-11-16/h2-3,6,8,10-11,17-18H,4-5,7,9,12-14H2,1H3/t17-,18+/m1/s1
• InChIKey: VCBPFVVNDLUHRF-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[2-(3-methylpyrazol-1-yl)acetyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[(3-methyl-1H-pyrazol-1-yl)acetyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39021435
• LogD (pH = 7.4): -0.3180858
• Log P: -0.31706515
• 摩尔折射率: 112.0712 cm^3
• 极化性: 38.82295 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.57
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4