(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 669204
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)c2nc(ncc2)C(C)C)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)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)18-21-8-6-15(22-18)19(26)23-10-7-16-14(12-23)4-5-17(25)24(16)11-9-20-3/h6,8,13-14,16,20H,4-5,7,9-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: VNJKRVQCXKYHPC-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(methylamino)ethyl]-6-[2-(propan-2-yl)pyrimidine-4-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-isopropylpyrimidine-4-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-isopropylpyrimidin-4-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): -2.7324975
• LogD (pH = 7.4): -1.5816199
• Log P: 0.5562845
• 摩尔折射率: 100.1347 cm^3
• 极化性: 38.379166 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: -0.07
• LOG S: -3.07
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5