(4aS,8aR)-6-(2,3-dihydro-1H-indene-5-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 760381
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)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)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H29N3O2/c1-22-10-12-24-19-9-11-23(14-18(19)7-8-20(24)25)21(26)17-6-5-15-3-2-4-16(15)13-17/h5-6,13,18-19,22H,2-4,7-12,14H2,1H3/t18-,19+/m0/s1
• InChIKey: RDYZBRGUWNLYEA-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7409316
• LogD (pH = 7.4): -0.6895934
• Log P: 1.4397857
• 摩尔折射率: 102.8978 cm^3
• 极化性: 39.33393 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4