(4aS,8aR)-1-(2-aminoethyl)-6-(2-methoxy-4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 725802
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H27N3O3/c1-13-3-5-15(17(11-13)25-2)19(24)21-9-7-16-14(12-21)4-6-18(23)22(16)10-8-20/h3,5,11,14,16H,4,6-10,12,20H2,1-2H3/t14-,16+/m0/s1
• InChIKey: XUCQPFQICBLCBF-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methoxy-4-methylbenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-(2-methoxy-4-methylbenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-(2-methoxy-4-methylbenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.69
• LOG S: -2.31
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): -2.584927
• LogD (pH = 7.4): -1.3849931
• Log P: 0.35526985
• 摩尔折射率: 96.7464 cm^3
• 极化性: 37.147007 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1