(4aS,8aR)-6-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 549985
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(sc(nc1CC)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1sc(nc1CC)C
• InChI: InChI=1S/C18H30N4OS/c1-4-15-17(24-13(2)20-15)12-21-9-7-16-14(11-21)5-6-18(23)22(16)10-8-19-3/h14,16,19H,4-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: ITLSZCHJQJSBTA-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.4889884
• LogD (pH = 7.4): -2.7881339
• Log P: 0.8217074
• 摩尔折射率: 98.3391 cm^3
• 极化性: 38.366535 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.93
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6