(4aS,8aR)-6-(2-cyclopropylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 546766
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)C3CC3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H26N4O3/c24-9-1-7-23-16-6-8-22(12-14(16)4-5-17(23)25)19(26)15-10-20-18(21-11-15)13-2-3-13/h10-11,13-14,16,24H,1-9,12H2/t14-,16+/m0/s1
• InChIKey: IDLGENVYRPOBTR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-cyclopropylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-cyclopropylpyrimidine-5-carbonyl)-1-(3-hydroxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-1-(3-hydroxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5130714
• LogD (pH = 7.4): -0.5130642
• Log P: -0.51306415
• 摩尔折射率: 97.1378 cm^3
• 极化性: 36.775555 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -1.24
• LOG S: -2.06
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5