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

• ChemBase编号: 534037
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: C(=O)(c1c(nc(nc1)C)C)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)c1cnc(nc1C)C
• InChI: InChI=1S/C18H27N5O2/c1-12-15(10-20-13(2)21-12)18(25)22-8-6-16-14(11-22)4-5-17(24)23(16)9-7-19-3/h10,14,16,19H,4-9,11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: WCCVTWNAAPDWGA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,4-dimethylpyrimidin-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): -4.1047573
• LogD (pH = 7.4): -2.9536397
• Log P: -0.8157322
• 摩尔折射率: 95.8968 cm^3
• 极化性: 36.4641 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -1.08
• LOG S: -2.11
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4