(4aS,8aR)-6-(2-cyclopropylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 318549
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)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)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C19H27N5O2/c1-20-7-9-24-16-6-8-23(12-14(16)4-5-17(24)25)19(26)15-10-21-18(22-11-15)13-2-3-13/h10-11,13-14,16,20H,2-9,12H2,1H3/t14-,16+/m0/s1
• InChIKey: DNNLVHXRBUGKDG-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5900419
• LogD (pH = 7.4): -2.4391673
• Log P: -0.30126292
• 摩尔折射率: 98.7045 cm^3
• 极化性: 37.654297 Å^3
• 极化表面积: 78.43 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: -1.17
• LOG S: -2.12
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5